4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile

C66H34N8 — CID 155646695

About 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile

4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 155646695) has the molecular formula C66H34N8 and a molecular weight of 939.05 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 155646695
• Molecular Formula: C66H34N8
• Molecular Weight: 939.05 g/mol
• Exact Mass: 938.29
• IUPAC Name: 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c3ccc(-c4ccccc4C#N)cc3n(-c3cc(-c4cccc(C#N)c4)c(-n4c5cc(-c6ccccc6C#N)ccc5c5ccc(-c6ccccc6[N+]#[C-])cc54)cc3C#N)c2c1
• InChI: InChI=1S/C66H34N8/c1-71-59-20-9-7-18-52(59)45-24-28-55-54-26-22-43(50-16-5-3-13-47(50)38-68)31-62(54)73(63(55)33-45)61-36-58(42-15-11-12-41(30-42)37-67)66(35-49(61)40-70)74-64-32-44(51-17-6-4-14-48(51)39-69)23-27-56(64)57-29-25-46(34-65(57)74)53-19-8-10-21-60(53)72-2/h3-36H
• InChIKey: ROMZFIAVYNMPPB-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 113.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.05
LogP ≤ 5	16.80
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-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 155646695) is 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c3ccc(-c4ccccc4C#N)cc3n(-c3cc(-c4cccc(C#N)c4)c(-n4c5cc(-c6ccccc6C#N)ccc5c5ccc(-c6ccccc6[N+]#[C-])cc54)cc3C#N)c2c1.

What is the InChIKey of 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is ROMZFIAVYNMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H34N8/c1-71-59-20-9-7-18-52(59)45-24-28-55-54-26-22-43(50-16-5-3-13-47(50)38-68)31-62(54)73(63(55)33-45)61-36-58(42-15-11-12-41(30-42)37-67)66(35-49(61)40-70)74-64-32-44(51-17-6-4-14-48(51)39-69)23-27-56(64)57-29-25-46(34-65(57)74)53-19-8-10-21-60(53)72-2/h3-36H.

What are the key properties of 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile?

4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 939.05 g/mol, XLogP of 16.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-cyanophenyl)-2,5-bis[2-(2-cyanophenyl)-7-(2-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 155646695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).