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3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione

fo-23bea637dd69af4e

Identity

Type
Neutral molecule
CAS
247089-62-9
EC
433-930-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FOTPMSCWVSZTND-UHFFFAOYSA-N, OECIMFUOKDGJQO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C54H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,55,58)(H,56,57)
IUPAC name chemrof:IUPAC_name 3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione
Molecular formula chemrof:molecular_formula C54H84N2O2S2
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCCCCSc1ccc(C2=C3C(=O)NC(c4ccc(SCCCCCCCCCCCCCCCCCC)cc4)=C3C(=O)N2)cc1

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=247089-62-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.103.217 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2074902 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UE8I077QZ1 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.797.232D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/135565960 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126674313 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
efdbcb3e-c566-4de6-a28b-d58367f80a70 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
86aed947-567b-4049-a4ab-c20f543b2145 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
60a13fb4-ae39-4940-9494-d712fd2dfe5e Environmental → Air → Indoor EF 3.1 kg 2
0ffe4e0f-651b-4052-b24f-12cebb4320e7 Environmental → Air → Long-term EF 3.1 kg 0
5a4a1463-da90-4f19-8d89-be630ed50ed5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
55bbdbe6-c39e-4431-a819-f63da9817420 Environmental → Air → Unknown EF 3.1 kg 2
79435af6-d9fd-4efd-872b-4897854bff2a Environmental → Ground → Agricultural EF 3.1 kg 2
29b95aa0-06dd-4c99-b428-635c2d9ead6c Environmental → Ground → Non-agricultural EF 3.1 kg 2
3afc4a27-a2d0-4596-858d-42035f01960c Environmental → Ground → Unknown EF 3.1 kg 2
9ab076ad-19ed-4475-b209-202c72c9081d Environmental → Water → Long-term EF 3.1 kg 0
b1b975dc-b51b-4e8b-a300-e7e09e12d0ab Environmental → Water → Ocean EF 3.1 kg 2
7f0ee008-d7fd-414f-8dcf-c4ddf64aff9e Environmental → Water → Surface water EF 3.1 kg 2
dd1d2b93-0e73-4e2d-93b2-b5eb852349bf Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-23bea637dd69af4e",
  "prefLabel": [
    {
      "@value": "3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,5-Dihydro-3,6-bis[4-(octadecylthio)phenyl]pyrrolo[3,4-c]pyrrole-1,4-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyrrolo[3,4-c]pyrrole-1,4-dione, 2,5-dihydro-3,6-bis[4-(octadecylthio)phenyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  "properties": {
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        "C54H84N2O2S2"
      ],
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    },
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      ],
      "provenance": [
        {
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        },
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        }
      ],
      "attested_by": {
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      ],
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "3,6-bis[4-(octadecylsulfanyl)phenyl]-1h,2h,4h,5h-pyrrolo[3,4-c]pyrrole-1,4-dione": [
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    }
  },
  "references": [
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  ],
  "created_from": {
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    "seed_uuid": "0ffe4e0f-651b-4052-b24f-12cebb4320e7",
    "seed_source": "EF 3.1",
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  "classifications": {
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
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  ]
}

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