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

C31H20N6 — CID 140871885

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

4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 140871885) has the molecular formula C31H20N6 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 140871885
• Molecular Formula: C31H20N6
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.17
• IUPAC Name: 4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c3ccccc3n(-c3cc(-c4nc(C)nc(C)n4)ccc3C#N)c2c1
• InChI: InChI=1S/C31H20N6/c1-19-34-20(2)36-31(35-19)22-12-13-23(18-32)29(17-22)37-28-11-7-5-9-25(28)26-15-14-21(16-30(26)37)24-8-4-6-10-27(24)33-3/h4-17H,1-2H3
• InChIKey: LXPNDEUCDYFKEJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 71.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	7.34
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-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 140871885) is 4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c3ccccc3n(-c3cc(-c4nc(C)nc(C)n4)ccc3C#N)c2c1.

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

The InChIKey is LXPNDEUCDYFKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N6/c1-19-34-20(2)36-31(35-19)22-12-13-23(18-32)29(17-22)37-28-11-7-5-9-25(28)26-15-14-21(16-30(26)37)24-8-4-6-10-27(24)33-3/h4-17H,1-2H3.

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

4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 476.54 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 140871885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).