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

C21H14Br2N8 — CID 10554389

IUPAC[2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(CCCCCC2=C/C(=N\C#N)C(Br)=C/C2=N\C#N)/C(=N/C#N)C=C1Br
InChIInChI=1S/C21H14Br2N8/c22-16-8-18(28-10-24)14(6-20(16)30-12-26)4-2-1-3-5-15-7-21(31-13-27)17(23)9-19(15)29-11-25/h6-9H,1-5H2/b28-18+,29-19+,30-20+,31-21+
InChIKeyVOFPDJDVLSTRJG-GDGKAMMSSA-N
MW538.21 g/mol
LogP5.06
Rot. Bonds6

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

[2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (PubChem CID 10554389) has the molecular formula C21H14Br2N8 and a molecular weight of 538.21 g/mol. Its IUPAC name is [2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
PubChem CID10554389
Molecular FormulaC21H14Br2N8
Molecular Weight538.21 g/mol
Exact Mass535.97
IUPAC Name[2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
SMILESN#C/N=C1\C=C(CCCCCC2=C/C(=N\C#N)C(Br)=C/C2=N\C#N)/C(=N/C#N)C=C1Br
InChIInChI=1S/C21H14Br2N8/c22-16-8-18(28-10-24)14(6-20(16)30-12-26)4-2-1-3-5-15-7-21(31-13-27)17(23)9-19(15)29-11-25/h6-9H,1-5H2/b28-18+,29-19+,30-20+,31-21+
InChIKeyVOFPDJDVLSTRJG-GDGKAMMSSA-N
XLogP5.06
TPSA144.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.21
LogP ≤ 55.06
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-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The IUPAC name of [2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide (CID 10554389) is [2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide.
What is the SMILES notation for [2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The canonical SMILES for [2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is N#C/N=C1\C=C(CCCCCC2=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-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
The InChIKey is VOFPDJDVLSTRJG-GDGKAMMSSA-N. The full InChI is InChI=1S/C21H14Br2N8/c22-16-8-18(28-10-24)14(6-20(16)30-12-26)4-2-1-3-5-15-7-21(31-13-27)17(23)9-19(15)29-11-25/h6-9H,1-5H2/b28-18+,29-19+,30-20+,31-21+.
What are the key properties of [2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide?
[2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide has a molecular weight of 538.21 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[5-[4-bromo-3,6-bis(cyanoimino)cyclohexa-1,4-dien-1-yl]pentyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide is sourced from PubChem (CID 10554389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).