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

C42H23N7 — CID 140871886

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

4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 140871886) has the molecular formula C42H23N7 and a molecular weight of 625.70 g/mol. Its IUPAC name is 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 140871886
• Molecular Formula: C42H23N7
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.20
• IUPAC Name: 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([N+]#[C-])c1
• InChI: InChI=1S/C42H23N7/c1-44-31-19-20-32(36(25-31)45-2)30-18-22-38-34(24-30)33-15-9-10-16-37(33)49(38)39-21-17-27(26-43)23-35(39)42-47-40(28-11-5-3-6-12-28)46-41(48-42)29-13-7-4-8-14-29/h3-25H
• InChIKey: ZNUBFQKASSJNFO-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 76.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 140871886) is 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

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

The canonical SMILES for 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c([N+]#[C-])c1.

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

The InChIKey is ZNUBFQKASSJNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N7/c1-44-31-19-20-32(36(25-31)45-2)30-18-22-38-34(24-30)33-15-9-10-16-37(33)49(38)39-21-17-27(26-43)23-35(39)42-47-40(28-11-5-3-6-12-28)46-41(48-42)29-13-7-4-8-14-29/h3-25H.

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

4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 625.70 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 140871886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).