2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile

C38H19N7 — CID 171739757

About 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile

2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 171739757) has the molecular formula C38H19N7 and a molecular weight of 573.62 g/mol. Its IUPAC name is 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
• PubChem CID: 171739757
• Molecular Formula: C38H19N7
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.17
• IUPAC Name: 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccc(-c2ncc(C#N)cn2)cc1C#N
• InChI: InChI=1S/C38H19N7/c1-42-34-9-5-4-8-31(34)26-11-15-37-33(18-26)32-17-25(30-7-3-2-6-28(30)20-40)10-14-36(32)45(37)35-13-12-27(16-29(35)21-41)38-43-22-24(19-39)23-44-38/h2-18,22-23H
• InChIKey: KABCWJBLNJQJQO-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 106.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	8.74
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-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (CID 171739757) is 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1ccc(-c2ncc(C#N)cn2)cc1C#N.

What is the InChIKey of 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

The InChIKey is KABCWJBLNJQJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N7/c1-42-34-9-5-4-8-31(34)26-11-15-37-33(18-26)32-17-25(30-7-3-2-6-28(30)20-40)10-14-36(32)45(37)35-13-12-27(16-29(35)21-41)38-43-22-24(19-39)23-44-38/h2-18,22-23H.

What are the key properties of 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 573.62 g/mol, XLogP of 8.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171739757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).