1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole

C52H32N6 — CID 155628228

About 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole (PubChem CID 155628228) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole
• PubChem CID: 155628228
• Molecular Formula: C52H32N6
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.27
• IUPAC Name: 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2c3ccccc3n(-c3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C52H32N6/c1-53-37-29-30-42-40-22-11-14-27-46(40)58(48(42)33-37)47-31-28-36(39-24-15-25-43-41-23-12-13-26-45(41)57(49(39)43)38-20-9-4-10-21-38)32-44(47)52-55-50(34-16-5-2-6-17-34)54-51(56-52)35-18-7-3-8-19-35/h2-33H
• InChIKey: FBLQRSJMFOFFCW-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	13.28
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 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole?

The IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole (CID 155628228) is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole.

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

The canonical SMILES for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole is [C-]#[N+]c1ccc2c3ccccc3n(-c3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

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

The InChIKey is FBLQRSJMFOFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-53-37-29-30-42-40-22-11-14-27-46(40)58(48(42)33-37)47-31-28-36(39-24-15-25-43-41-23-12-13-26-45(41)57(49(39)43)38-20-9-4-10-21-38)32-44(47)52-55-50(34-16-5-2-6-17-34)54-51(56-52)35-18-7-3-8-19-35/h2-33H.

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

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole has a molecular weight of 740.87 g/mol, XLogP of 13.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-isocyanocarbazol-9-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 155628228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).