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

C42H23N7 — CID 140871870

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

3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 140871870) has the molecular formula C42H23N7 and a molecular weight of 625.70 g/mol. Its IUPAC name is 3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 140871870
• Molecular Formula: C42H23N7
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.20
• IUPAC Name: 3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C42H23N7/c1-45-33-21-28(26-44)20-32(23-33)31-17-19-38-36(24-31)34-14-8-9-15-37(34)49(38)39-22-27(25-43)16-18-35(39)42-47-40(29-10-4-2-5-11-29)46-41(48-42)30-12-6-3-7-13-30/h2-24H
• InChIKey: DCPZXWAGNZMCSG-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 95.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	9.93
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-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 140871870) is 3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

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

The canonical SMILES for 3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

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

The InChIKey is DCPZXWAGNZMCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N7/c1-45-33-21-28(26-44)20-32(23-33)31-17-19-38-36(24-31)34-14-8-9-15-37(34)49(38)39-22-27(25-43)16-18-35(39)42-47-40(29-10-4-2-5-11-29)46-41(48-42)30-12-6-3-7-13-30/h2-24H.

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

3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 625.70 g/mol, XLogP of 9.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 140871870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).