[2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

C18H8Br2N8 — CID 10553296

IUPAC[2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1/C=C(CCC2=C/C(=N\C#N)C(Br)=C/C2=N\C#N)/C(=N/C#N)C=C1Br
InChIInChI=1S/C18H8Br2N8/c19-13-5-15(25-7-21)11(3-17(13)27-9-23)1-2-12-4-18(28-10-24)14(20)6-16(12)26-8-22/h3-6H,1-2H2/b25-15+,26-16+,27-17-,28-18+
InChIKeyBRVPOTXOVNQHFI-USSFCRIGSA-N
MW496.13 g/mol
LogP3.89
Rot. Bonds3

About [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide

[2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10553296) has the molecular formula C18H8Br2N8 and a molecular weight of 496.13 g/mol. Its IUPAC name is [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10553296
Molecular FormulaC18H8Br2N8
Molecular Weight496.13 g/mol
Exact Mass493.92
IUPAC Name[2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1/C=C(CCC2=C/C(=N\C#N)C(Br)=C/C2=N\C#N)/C(=N/C#N)C=C1Br
InChIInChI=1S/C18H8Br2N8/c19-13-5-15(25-7-21)11(3-17(13)27-9-23)1-2-12-4-18(28-10-24)14(20)6-16(12)26-8-22/h3-6H,1-2H2/b25-15+,26-16+,27-17-,28-18+
InChIKeyBRVPOTXOVNQHFI-USSFCRIGSA-N
XLogP3.89
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.13
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10553296) is [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1/C=C(CCC2=C/C(=N\C#N)C(Br)=C/C2=N\C#N)/C(=N/C#N)C=C1Br.
What is the InChIKey of [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is BRVPOTXOVNQHFI-USSFCRIGSA-N. The full InChI is InChI=1S/C18H8Br2N8/c19-13-5-15(25-7-21)11(3-17(13)27-9-23)1-2-12-4-18(28-10-24)14(20)6-16(12)26-8-22/h3-6H,1-2H2/b25-15+,26-16+,27-17-,28-18+.
What are the key properties of [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 496.13 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[2-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]ethyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10553296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).