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2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetraazanonacyclo[19.15.0.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁷,¹².0²³,³⁵.0²⁴,³².0²⁵,³⁰]hexatriaconta-1(36),2,5,7(12),8,10,14,16,18,20,23(35),24(32),25,27,29,33-hexadecaene

fo-8fa694c50df3d517

Identity

Type
Neutral molecule
CAS
215247-95-3
EC
606-790-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetraazanonacyclo[19.15.0.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁷,¹².0²³,³⁵.0²⁴,³².0²⁵,³⁰]hexatriaconta-1(36),2,5,7(12),8,10,14,16,18,20,23(35),24(32),25,27,29,33-hexadecaene

Alternative labels

101

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QRHKNXDJFJHAMM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C34H22Cl2N4O2/c1-3-39-21-11-7-5-9-17(21)25-23(39)15-13-19-31(25)41-33-27(35)30-34(28(36)29(33)37-19)42-32-20(38-30)14-16-24-26(32)18-10-6-8-12-22(18)40(24)4-2/h5-16H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name 2,20-dichloro-13,31-diethyl-4,22-dioxa-13,18,31,36-tetraazanonacyclo[19.15.0.0³,¹⁹.0⁵,¹⁷.0⁶,¹⁴.0⁷,¹².0²³,³⁵.0²⁴,³².0²⁵,³⁰]hexatriaconta-1(36),2,5,7(12),8,10,14,16,18,20,23(35),24(32),25,27,29,33-hexadecaene
Molecular formula chemrof:molecular_formula C34H22Cl2N4O2
Molecular mass chemrof:molecular_mass 589.482
Monoisotopic mass chemrof:monoisotopic_mass 588.111981
SMILES string chemrof:smiles_string CCn1c2ccccc2c2c3c(ccc21)N=c1c(Cl)c2c(c(Cl)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC

Known URLs

5

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=215247-95-3 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501019724 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.543.132F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.773.153F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11845128 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
07adaf87-0800-484d-b7bd-4fa8db4253d9 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
48e66527-9e4f-45ab-99d6-34e2eb575fb8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b06c0374-8e12-4fe7-b54d-ef398f459e95 Environmental → Air → Indoor EF 3.1 kg 4
0239dc36-ba6c-436a-b6ae-05fd12c0eace Environmental → Air → Long-term EF 3.1 kg 0
d1bbb7ae-310b-4a73-b822-ad558f8e8a97 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
1c97abfe-a31c-4622-9590-b2fbabfb1091 Environmental → Air → Unknown EF 3.1 kg 4
8085eb76-4135-43e6-af90-d7aa3ade04af Environmental → Ground → Agricultural EF 3.1 kg 4
092c0430-c692-4b88-b28c-fb4f3266363e Environmental → Ground → Non-agricultural EF 3.1 kg 4
d1b1811b-636d-498e-bf43-ece66328609d Environmental → Ground → Unknown EF 3.1 kg 4
fd2e9d1a-6749-41d0-8fd3-d6ca18d323ae Environmental → Water → Long-term EF 3.1 kg 0
aa85a1c6-6a39-4163-8460-69a478fc9d95 Environmental → Water → Ocean EF 3.1 kg 4
b086b631-fa1a-4246-a789-c8761df3ca58 Environmental → Water → Surface water EF 3.1 kg 4
1361538f-aaba-4924-ac22-c35bfec85e96 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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        "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,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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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

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