2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile

C66H34N8 — CID 155646915

About 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile

2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile (PubChem CID 155646915) has the molecular formula C66H34N8 and a molecular weight of 939.05 g/mol. Its IUPAC name is 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 155646915
• Molecular Formula: C66H34N8
• Molecular Weight: 939.05 g/mol
• Exact Mass: 938.29
• IUPAC Name: 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1c(-c2cccc(C#N)c2)ccc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1[N+]#[C-]
• InChI: InChI=1S/C66H34N8/c1-71-59-21-10-9-20-53(59)46-25-30-63-58(36-46)57-35-45(52-19-8-5-15-49(52)40-70)24-29-62(57)74(63)66-54(42-16-11-12-41(32-42)37-67)26-31-64(65(66)72-2)73-60-27-22-43(50-17-6-3-13-47(50)38-68)33-55(60)56-34-44(23-28-61(56)73)51-18-7-4-14-48(51)39-69/h3-36H
• InChIKey: IUWLUDJAFRGYDS-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 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile (CID 155646915) is 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile.

What is the SMILES notation for 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile?

The canonical SMILES for 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1c(-c2cccc(C#N)c2)ccc(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)c1[N+]#[C-].

What is the InChIKey of 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile?

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

What are the key properties of 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile?

2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-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 2-[6-(2-cyanophenyl)-9-[4-(3-cyanophenyl)-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 155646915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).