3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile

C38H23N7 — CID 140871952

About 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile

3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 140871952) has the molecular formula C38H23N7 and a molecular weight of 577.65 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 140871952
• Molecular Formula: C38H23N7
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.20
• IUPAC Name: 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(C#N)ccc2-c2nc(C)nc(C)n2)c1
• InChI: InChI=1S/C38H23N7/c1-23-42-24(2)44-38(43-23)32-13-10-26(22-40)17-37(32)45-35-14-11-29(27-7-4-6-25(16-27)21-39)19-33(35)34-20-30(12-15-36(34)45)28-8-5-9-31(18-28)41-3/h4-20H,1-2H3
• InChIKey: BMGHXHVJDVTRCW-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 95.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	8.88
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 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile (CID 140871952) is 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile.

What is the SMILES notation for 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(C#N)ccc2-c2nc(C)nc(C)n2)c1.

What is the InChIKey of 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?

The InChIKey is BMGHXHVJDVTRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N7/c1-23-42-24(2)44-38(43-23)32-13-10-26(22-40)17-37(32)45-35-14-11-29(27-7-4-6-25(16-27)21-39)19-33(35)34-20-30(12-15-36(34)45)28-8-5-9-31(18-28)41-3/h4-20H,1-2H3.

What are the key properties of 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile?

3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 577.65 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 140871952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).