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

C58H36N6 — CID 170533088

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

9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole (PubChem CID 170533088) has the molecular formula C58H36N6 and a molecular weight of 816.97 g/mol. Its IUPAC name is 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 170533088
• Molecular Formula: C58H36N6
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.30
• IUPAC Name: 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C58H36N6/c1-59-50-26-14-11-23-44(50)47-37-43(57-60-56(40-21-9-4-10-22-40)61-58(62-57)64-51-27-15-12-24-45(51)46-25-13-16-28-52(46)64)31-34-53(47)63-54-32-29-41(38-17-5-2-6-18-38)35-48(54)49-36-42(30-33-55(49)63)39-19-7-3-8-20-39/h2-37H
• InChIKey: FDQXJWZPGKZKLO-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	14.95
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 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole (CID 170533088) is 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole.

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

The canonical SMILES for 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole is [C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccccc43)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

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

The InChIKey is FDQXJWZPGKZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6/c1-59-50-26-14-11-23-44(50)47-37-43(57-60-56(40-21-9-4-10-22-40)61-58(62-57)64-51-27-15-12-24-45(51)46-25-13-16-28-52(46)64)31-34-53(47)63-54-32-29-41(38-17-5-2-6-18-38)35-48(54)49-36-42(30-33-55(49)63)39-19-7-3-8-20-39/h2-37H.

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

9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 816.97 g/mol, XLogP of 14.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 170533088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).