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

C35H20N6 — CID 140903292

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

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole (PubChem CID 140903292) has the molecular formula C35H20N6 and a molecular weight of 524.59 g/mol. Its IUPAC name is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole
• PubChem CID: 140903292
• Molecular Formula: C35H20N6
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.17
• IUPAC Name: 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc([N+]#[C-])c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C35H20N6/c1-36-28-21-25(35-39-33(23-13-5-3-6-14-23)38-34(40-35)24-15-7-4-8-16-24)22-29(37-2)32(28)41-30-19-11-9-17-26(30)27-18-10-12-20-31(27)41/h3-22H
• InChIKey: CLPDXLNOECLCMU-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 52.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	9.07
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 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole?

The IUPAC name of 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole (CID 140903292) is 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole.

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

The canonical SMILES for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc([N+]#[C-])c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is CLPDXLNOECLCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N6/c1-36-28-21-25(35-39-33(23-13-5-3-6-14-23)38-34(40-35)24-15-7-4-8-16-24)22-29(37-2)32(28)41-30-19-11-9-17-26(30)27-18-10-12-20-31(27)41/h3-22H.

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

9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole has a molecular weight of 524.59 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole is sourced from PubChem (CID 140903292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).