3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole

C41H27N5 — CID 165004301

About 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole

3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole (PubChem CID 165004301) has the molecular formula C41H27N5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole
• PubChem CID: 165004301
• Molecular Formula: C41H27N5
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.23
• IUPAC Name: 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1C
• InChI: InChI=1S/C41H27N5/c1-27-14-9-11-22-35(27)46-36-23-12-10-19-31(36)33-26-30(24-25-37(33)46)38-32(20-13-21-34(38)42-2)41-44-39(28-15-5-3-6-16-28)43-40(45-41)29-17-7-4-8-18-29/h3-26H,1H3
• InChIKey: XJWNEARCQPAHDV-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole?

The IUPAC name of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole (CID 165004301) is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole.

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

The canonical SMILES for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole is [C-]#[N+]c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1C.

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

The InChIKey is XJWNEARCQPAHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5/c1-27-14-9-11-22-35(27)46-36-23-12-10-19-31(36)33-26-30(24-25-37(33)46)38-32(20-13-21-34(38)42-2)41-44-39(28-15-5-3-6-16-28)43-40(45-41)29-17-7-4-8-18-29/h3-26H,1H3.

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

3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole has a molecular weight of 589.70 g/mol, XLogP of 10.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole is sourced from PubChem (CID 165004301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).