4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C61H32N8 — CID 161184539

About 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 161184539) has the molecular formula C61H32N8 and a molecular weight of 876.98 g/mol. Its IUPAC name is 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 161184539
• Molecular Formula: C61H32N8
• Molecular Weight: 876.98 g/mol
• Exact Mass: 876.27
• IUPAC Name: 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C#N)cc3C)cc2-c2c([N+]#[C-])cccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c(C#N)c1
• InChI: InChI=1S/C61H32N8/c1-37-27-38(33-62)15-21-46(37)40-17-26-59(68-55-12-6-4-9-49(55)51-31-42(18-24-57(51)68)48-23-20-45(66-2)29-44(48)36-65)53(32-40)61-54(67-3)11-8-14-60(61)69-56-13-7-5-10-50(56)52-30-41(19-25-58(52)69)47-22-16-39(34-63)28-43(47)35-64/h4-32H,1H3
• InChIKey: BZZZQYULLQPJTM-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 113.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.98
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 161184539) is 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C#N)cc3C)cc2-c2c([N+]#[C-])cccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)c(C#N)c1.

What is the InChIKey of 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is BZZZQYULLQPJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32N8/c1-37-27-38(33-62)15-21-46(37)40-17-26-59(68-55-12-6-4-9-49(55)51-31-42(18-24-57(51)68)48-23-20-45(66-2)29-44(48)36-65)53(32-40)61-54(67-3)11-8-14-60(61)69-56-13-7-5-10-50(56)52-30-41(19-25-58(52)69)47-22-16-39(34-63)28-43(47)35-64/h4-32H,1H3.

What are the key properties of 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 876.98 g/mol, XLogP of 15.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]-5-(4-cyano-2-methylphenyl)phenyl]-3-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 161184539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).