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

C52H32N6 — CID 123503758

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

3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 123503758) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
• PubChem CID: 123503758
• Molecular Formula: C52H32N6
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.27
• IUPAC Name: 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cc2)cc1
• InChI: InChI=1S/C52H32N6/c1-53-40-28-24-35(25-29-40)34-20-22-37(23-21-34)51-54-50(36-12-4-2-5-13-36)55-52(56-51)58-47-19-11-8-16-42(47)44-30-26-39(33-49(44)58)38-27-31-48-45(32-38)43-17-9-10-18-46(43)57(48)41-14-6-3-7-15-41/h2-33H
• InChIKey: KVXIAPWBDJEBBY-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 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 123503758) is 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cc2)cc1.

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

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

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

3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-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 3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 123503758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).