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

C57H36N4 — CID 145322224

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole (PubChem CID 145322224) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole
• PubChem CID: 145322224
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)ccc54)c3)n2)cc1
• InChI: InChI=1S/C57H36N4/c1-3-15-37(16-4-1)55-58-56(38-17-5-2-6-18-38)60-57(59-55)43-21-14-22-44(34-43)61-53-28-12-11-27-50(53)52-36-42(30-32-54(52)61)40-20-13-19-39(33-40)41-29-31-49-47-25-8-7-23-45(47)46-24-9-10-26-48(46)51(49)35-41/h1-36H
• InChIKey: KXORRTYQJXGJQS-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole (CID 145322224) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole.

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

The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)ccc54)c3)n2)cc1.

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

The InChIKey is KXORRTYQJXGJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-3-15-37(16-4-1)55-58-56(38-17-5-2-6-18-38)60-57(59-55)43-21-14-22-44(34-43)61-53-28-12-11-27-50(53)52-36-42(30-32-54(52)61)40-20-13-19-39(33-40)41-29-31-49-47-25-8-7-23-45(47)46-24-9-10-26-48(46)51(49)35-41/h1-36H.

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

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole is sourced from PubChem (CID 145322224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).