6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin

6,6′-[[3,3′,5,5′-Tetrakis(1,1-dimethylethyl)[1,1′-biphenyl]-2,2′-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin]
Dibenzo[d,f][1,3,2]dioxaphosphepin, 6,6′-[[3,3′,5,5′-tetrakis(1,1-dimethylethyl)[1,1′-biphenyl]-2,2′-diyl]bis(oxy)]bis-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	AQVQTKKOMSVMPM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C52H56O6P2/c1-49(2,3)33-29-39(47(41(31-33)51(7,8)9)57-59-53-43-25-17-13-21-35(43)36-22-14-18-26-44(36)54-59)40-30-34(50(4,5)6)32-42(52(10,11)12)48(40)58-60-55-45-27-19-15-23-37(45)38-24-16-20-28-46(38)56-60/h13-32H,1-12H3
IUPAC name chemrof:IUPAC_name	6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin
Molecular formula chemrof:molecular_formula	C52H56O6P2
Molecular mass chemrof:molecular_mass	838.962
Monoisotopic mass chemrof:monoisotopic_mass	838.355213
SMILES string chemrof:smiles_string	CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=138776-88-2	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.128.202	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID601010232	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.236.017E	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/10963933	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q83006400	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
3971d22f-8eb7-4064-ad3c-f2dbbafc6de0	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
0b6b947e-6081-481c-a80b-2ef2460aea42	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
06c91c37-aaba-43d7-aa13-3cefdbcac6e5	Environmental → Air → Indoor	EF 3.1	kg	4
b7b5da4a-103e-4381-8870-ee4cfb4e0862	Environmental → Air → Long-term	EF 3.1	kg	0
f2f44cdf-409a-4043-b590-491048c0a335	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
b4c1df30-36b7-4d95-b2c4-84aa3d313663	Environmental → Air → Unknown	EF 3.1	kg	4
74685dcf-2c0e-40d7-806e-a1900af3d832	Environmental → Ground → Agricultural	EF 3.1	kg	4
6825c0ea-8b33-4e57-911d-6a9b312d942f	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
1a05fb56-960f-43b8-859c-b3440381f3d6	Environmental → Ground → Unknown	EF 3.1	kg	4
b1e05d04-02fb-4bf0-8d8d-d2951240053f	Environmental → Water → Long-term	EF 3.1	kg	0
802f590a-8961-41aa-8a50-144ec09ff913	Environmental → Water → Ocean	EF 3.1	kg	4
61811b20-fef6-4b06-889e-69df1b2c6aff	Environmental → Water → Surface water	EF 3.1	kg	4
cac60e1a-71a5-42b3-95f9-38b36e14726f	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-833315faa9fb4dc6",
  "prefLabel": [
    {
      "@value": "6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "6,6′-[[3,3′,5,5′-Tetrakis(1,1-dimethylethyl)[1,1′-biphenyl]-2,2′-diyl]bis(oxy)]bis[dibenzo[d,f][1,3,2]dioxaphosphepin]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:138776-88-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=138776-88-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dibenzo[d,f][1,3,2]dioxaphosphepin, 6,6′-[[3,3′,5,5′-tetrakis(1,1-dimethylethyl)[1,1′-biphenyl]-2,2′-diyl]bis(oxy)]bis-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:138776-88-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=138776-88-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C52H56O6P2"
      ],
      "attested_by": {
        "C52H56O6P2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:10963933"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AQVQTKKOMSVMPM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "AQVQTKKOMSVMPM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:10963933"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C52H56O6P2/c1-49(2,3)33-29-39(47(41(31-33)51(7,8)9)57-59-53-43-25-17-13-21-35(43)36-22-14-18-26-44(36)54-59)40-30-34(50(4,5)6)32-42(52(10,11)12)48(40)58-60-55-45-27-19-15-23-37(45)38-24-16-20-28-46(38)56-60/h13-32H,1-12H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C52H56O6P2/c1-49(2,3)33-29-39(47(41(31-33)51(7,8)9)57-59-53-43-25-17-13-21-35(43)36-22-14-18-26-44(36)54-59)40-30-34(50(4,5)6)32-42(52(10,11)12)48(40)58-60-55-45-27-19-15-23-37(45)38-24-16-20-28-46(38)56-60/h13-32H,1-12H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin"
        ]
      },
      "attested_by": {
        "6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        838.962
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)OP2OC3=CC=CC=C3C4=CC=CC=C4O2)C5=C(C(=CC(=C5)C(C)(C)C)C(C)(C)C)OP6OC7=CC=CC=C7C8=CC=CC=C8O6"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "838.962": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        838.355213
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)OP2OC3=CC=CC=C3C4=CC=CC=C4O2)C5=C(C(=CC(=C5)C(C)(C)C)C(C)(C)C)OP6OC7=CC=CC=C7C8=CC=CC=C8O6"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1"
          ]
        }
      ],
      "attested_by": {
        "838.355213": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.236.017E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10963933;CAS:138776-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[138776-88-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.128.202",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10963933;CAS:138776-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[138776-88-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=138776-88-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10963933;CAS:138776-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[138776-88-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID601010232",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10963933;CAS:138776-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[138776-88-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/10963933",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10963933;CAS:138776-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[138776-88-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83006400",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:10963933;CAS:138776-88-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[138776-88-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "06c91c37-aaba-43d7-aa13-3cefdbcac6e5",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "138776-88-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=138776-88-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=138776-88-2"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "482-400-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=482-400-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

6,6'-[[3,3',5,5'-tetrakis(1,1-dimethylethyl)-[1,1'- Biphenyl]-2,2'-diyl] Bis(oxy)]bis-dibenzo[d,f][1,3,2]-dioxaphosphepin

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard