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

C22H16Br2N8 — CID 10578623

IUPAC[2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1/C=C(CCCCCCC2=C/C(=N\C#N)C(Br)=C/C2=N\C#N)/C(=N/C#N)C=C1Br
InChIInChI=1S/C22H16Br2N8/c23-17-9-19(29-11-25)15(7-21(17)31-13-27)5-3-1-2-4-6-16-8-22(32-14-28)18(24)10-20(16)30-12-26/h7-10H,1-6H2/b29-19+,30-20+,31-21-,32-22+
InChIKeyZWFAOGNXBOLPBX-HPVDVXAHSA-N
MW552.23 g/mol
LogP5.45
Rot. Bonds7

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

[2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10578623) has the molecular formula C22H16Br2N8 and a molecular weight of 552.23 g/mol. Its IUPAC name is [2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10578623
Molecular FormulaC22H16Br2N8
Molecular Weight552.23 g/mol
Exact Mass549.99
IUPAC Name[2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1/C=C(CCCCCCC2=C/C(=N\C#N)C(Br)=C/C2=N\C#N)/C(=N/C#N)C=C1Br
InChIInChI=1S/C22H16Br2N8/c23-17-9-19(29-11-25)15(7-21(17)31-13-27)5-3-1-2-4-6-16-8-22(32-14-28)18(24)10-20(16)30-12-26/h7-10H,1-6H2/b29-19+,30-20+,31-21-,32-22+
InChIKeyZWFAOGNXBOLPBX-HPVDVXAHSA-N
XLogP5.45
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.23
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10578623) is [2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1/C=C(CCCCCCC2=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-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is ZWFAOGNXBOLPBX-HPVDVXAHSA-N. The full InChI is InChI=1S/C22H16Br2N8/c23-17-9-19(29-11-25)15(7-21(17)31-13-27)5-3-1-2-4-6-16-8-22(32-14-28)18(24)10-20(16)30-12-26/h7-10H,1-6H2/b29-19+,30-20+,31-21-,32-22+.
What are the key properties of [2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 552.23 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[6-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]hexyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10578623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).