Consensus flow list

[29h,31h-phthalocyaninato(2-)-kappa~2~n~29~,n~31~]copper

fo-7b2b83f807a210f5

Identity

Type
Molecular complex
CAS
147-14-8
EC
205-685-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for [29h,31h-phthalocyaninato(2-)-kappa~2~n~29~,n~31~]copper

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

623

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VVOLVFOSOPJKED-UHFFFAOYSA-N, XCJYREBRNVKWGJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C32H16N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;, InChI=1S/C32H16N8.Cu/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
IUPAC name chemrof:IUPAC_name copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-eicosaene, copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28(38),29,31,33,35-icosaene
Molecular formula chemrof:molecular_formula C32H16CuN8
SMILES string chemrof:smiles_string C1=CC=C2C(=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=CC=CC=C76)C8=CC=CC=C85)C9=CC=CC=C94.[Cu], c1ccc2c(c1)C1=Nc3c4ccccc4c4[n]3[Cu]35[N]1=C2N=c1c2ccccc2c([n]13)=NC1=[N]5C(=N4)c2ccccc21

Known URLs

20

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=147-14-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:155903 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8027117 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=43628 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/475701 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/1236148 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25974675 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26166552 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26450310 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30548371 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31459092 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31460132 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31560544 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32272836 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32282215 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3979886 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7359622 enrich_references.chebi_xrefs
reaxys reaxys:4121848 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q282557 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Phthalocyanine_Blue_BN enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
abafa427-dc5b-4cbc-a058-1dd0d2513c13 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
94332cab-5b75-4817-9544-a41e5ebafbad Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
c4625a79-a565-4714-85fd-a39260fbb546 Environmental → Air → Indoor EF 3.1 kg 4
43047b79-b776-47f0-a424-f8cd35cfec4b Environmental → Air → Long-term EF 3.1 kg 0
b5e0130b-0dad-45ca-982f-84ac0e0db371 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d44b080d-1d2f-4934-ae5f-96633e829780 Environmental → Air → Unknown EF 3.1 kg 4
eebee851-0ee6-4335-8952-2929f534a7c7 Environmental → Ground → Agricultural EF 3.1 kg 4
ac641f2e-439c-4394-bf0b-4046f15b39b5 Environmental → Ground → Non-agricultural EF 3.1 kg 4
c5cde1c7-3006-43da-98de-e103ebb434a1 Environmental → Ground → Unknown EF 3.1 kg 4
2910aaab-778d-4209-985f-eeb019473055 Environmental → Water → Long-term EF 3.1 kg 0
f499f831-17b6-47b1-8f32-813fb026f436 Environmental → Water → Ocean EF 3.1 kg 4
59293e89-ae01-4f34-a5cc-8485f88e591a Environmental → Water → Surface water EF 3.1 kg 4
6c76ca8c-8f5f-4e7a-8e77-d03e2e841084 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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      "@value": "Acnalin Supra Blue G",
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      "@value": "Acramin Blue F 3G",
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      "@value": "AF Blue E 11",
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    {
      "@value": "APE Free BL 15:3 Disp",
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    {
      "@value": "Aquafine Blue E 2B",
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    },
    {
      "@value": "Aqualine blue",
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      "@value": "Aquasurf Blue 15:3",
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      "@value": "Aquis BW 3571",
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    },
    {
      "@value": "Arlocyanine blue PS",
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    {
      "@value": "Aztech Chemisperse Cyan 1541",
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    },
    {
      "@value": "Bahama blue BC",
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        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2910aaab-778d-4209-985f-eeb019473055",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "147-14-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=147-14-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=147-14-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "205-685-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=205-685-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A metallophthalocyanine that is copper(2+) forming a coordination complex with phthalocyanine. It is a synthetic blue pigment which is used as a colorant in paints and dyes.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_155903"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/MolecularComplex"
  ]
}

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