Consensus flow list

Identity

Type
Neutral molecule
CAS
71566-54-6
EC
275-639-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Diisopropyl 3,3'-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthylene)azo]]bis[4-methylbenzoate]

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KTIRDZPYBSANLK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C50H42Cl2N6O8/c1-25(2)65-49(63)31-17-15-27(5)39(21-31)55-57-43-33-13-9-7-11-29(33)19-35(45(43)59)47(61)53-41-23-38(52)42(24-37(41)51)54-48(62)36-20-30-12-8-10-14-34(30)44(46(36)60)58-56-40-22-32(18-16-28(40)6)50(64)66-26(3)4/h7-26,59-60H,1-6H3,(H,53,61)(H,54,62)
IUPAC name chemrof:IUPAC_name 3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-(5-isopropoxycarbonyl-2-methyl-phenyl)azo-2-naphthoyl]amino]phenyl]carbamoyl]-2-hydroxy-1-naphthyl]azo]-4-methyl-benzoic acid isopropyl ester, 3-[[3-[[2,5-dichloro-4-[[[3-hydroxy-4-[2-methyl-5-[oxo(propan-2-yloxy)methyl]phenyl]azo-2-naphthalenyl]-oxomethyl]amino]anilino]-oxomethyl]-2-hydroxy-1-naphthalenyl]azo]-4-methylbenzoic acid propan-2-yl ester, isopropyl 3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-(5-isopropoxycarbonyl-2-methyl-phenyl)azo-naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxy-1-naphthyl]azo]-4-methyl-benzoate, propan-2-yl 3-[[3-[[2,5-bis(chloranyl)-4-[[4-[(2-methyl-5-propan-2-yloxycarbonyl-phenyl)diazenyl]-3-oxidanyl-naphthalen-2-yl]carbonylamino]phenyl]carbamoyl]-2-oxidanyl-naphthalen-1-yl]diazenyl]-4-methyl-benzoate, propan-2-yl 3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-[(2-methyl-5-propan-2-yloxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzoate
Molecular formula chemrof:molecular_formula C50H42Cl2N6O8
Molecular mass chemrof:molecular_mass 925.826
Monoisotopic mass chemrof:monoisotopic_mass 924.244118
SMILES string chemrof:smiles_string CC1=C(C=C(C=C1)C(=O)OC(C)C)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=C(C=C4Cl)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(=O)OC(C)C)C)Cl)O

Known URLs

7

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=71566-54-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.068.742 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.108.148 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50887929 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J289.219G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/136144465 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82867297 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ad73a2fe-f595-42cd-9021-10c50d6f618a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
8c461c64-b1cd-454f-aaf6-f999731d03f3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
20111d17-ea6b-43ad-bce0-092f3807c7bc Environmental → Air → Indoor EF 3.1 kg 4
a6e5bf47-ec66-486a-9a1d-220ba3e62eb5 Environmental → Air → Long-term EF 3.1 kg 0
d51a8acb-a9e0-446c-9263-43b0623f33a1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
5074769f-f9bb-4413-aaea-cfedc7d5add6 Environmental → Air → Unknown EF 3.1 kg 4
441e69fe-2ca9-4314-9a61-e6b18b4878c0 Environmental → Ground → Agricultural EF 3.1 kg 4
94257c83-6138-4ff2-a34e-8ab0c1dfa13d Environmental → Ground → Non-agricultural EF 3.1 kg 4
e2adca47-50c3-4bd0-9b3d-15eeb1e92d42 Environmental → Ground → Unknown EF 3.1 kg 4
cd511c72-6c9b-4c5d-8457-f00efd515cd5 Environmental → Water → Long-term EF 3.1 kg 0
ddc59e6d-e93d-431e-bd7a-334cbb0986d9 Environmental → Water → Ocean EF 3.1 kg 4
21a69fb8-2d05-4a6f-9e3b-b07a78e76ae9 Environmental → Water → Surface water EF 3.1 kg 4
06a82c27-cc38-4446-96de-491526cc97d3 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b27c94636d9137bd",
  "prefLabel": [
    {
      "@value": "Diisopropyl 3,3'-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthylene)azo]]bis[4-methylbenzoate]",
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  ],
  "altLabel": [
    {
      "@value": "1,1′-Bis(1-methylethyl) 3,3′-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl]]bis[4-methylbenzoate]",
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    },
    {
      "@value": "Benzoic acid, 3,3′-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)-2,1-diazenediyl]]bis[4-methyl-, 1,1′-bis(1-methylethyl) ester",
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      "@value": "Benzoic acid, 3,3′-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo]]bis[4-methyl-, bis(1-methylethyl) ester",
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      "@value": "C.I. Pigment Red 221",
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        "InChI=1S/C50H42Cl2N6O8/c1-25(2)65-49(63)31-17-15-27(5)39(21-31)55-57-43-33-13-9-7-11-29(33)19-35(45(43)59)47(61)53-41-23-38(52)42(24-37(41)51)54-48(62)36-20-30-12-8-10-14-34(30)44(46(36)60)58-56-40-22-32(18-16-28(40)6)50(64)66-26(3)4/h7-26,59-60H,1-6H3,(H,53,61)(H,54,62)"
      ],
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-(5-isopropoxycarbonyl-2-methyl-phenyl)azo-2-naphthoyl]amino]phenyl]carbamoyl]-2-hydroxy-1-naphthyl]azo]-4-methyl-benzoic acid isopropyl ester",
        "3-[[3-[[2,5-dichloro-4-[[[3-hydroxy-4-[2-methyl-5-[oxo(propan-2-yloxy)methyl]phenyl]azo-2-naphthalenyl]-oxomethyl]amino]anilino]-oxomethyl]-2-hydroxy-1-naphthalenyl]azo]-4-methylbenzoic acid propan-2-yl ester",
        "isopropyl 3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-(5-isopropoxycarbonyl-2-methyl-phenyl)azo-naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxy-1-naphthyl]azo]-4-methyl-benzoate",
        "propan-2-yl 3-[[3-[[2,5-bis(chloranyl)-4-[[4-[(2-methyl-5-propan-2-yloxycarbonyl-phenyl)diazenyl]-3-oxidanyl-naphthalen-2-yl]carbonylamino]phenyl]carbamoyl]-2-oxidanyl-naphthalen-1-yl]diazenyl]-4-methyl-benzoate",
        "propan-2-yl 3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-[(2-methyl-5-propan-2-yloxycarbonylphenyl)diazenyl]naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-methylbenzoate"
      ],
      "attested_by": {
        "3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-(5-isopropoxycarbonyl-2-methyl-phenyl)azo-2-naphthoyl]amino]phenyl]carbamoyl]-2-hydroxy-1-naphthyl]azo]-4-methyl-benzoic acid isopropyl ester": [
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        "3-[[3-[[2,5-dichloro-4-[[[3-hydroxy-4-[2-methyl-5-[oxo(propan-2-yloxy)methyl]phenyl]azo-2-naphthalenyl]-oxomethyl]amino]anilino]-oxomethyl]-2-hydroxy-1-naphthalenyl]azo]-4-methylbenzoic acid propan-2-yl ester": [
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        "isopropyl 3-[[3-[[2,5-dichloro-4-[[3-hydroxy-4-(5-isopropoxycarbonyl-2-methyl-phenyl)azo-naphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxy-1-naphthyl]azo]-4-methyl-benzoate": [
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