2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole

C57H35N5 — CID 88866667

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole (PubChem CID 88866667) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
• PubChem CID: 88866667
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccc8c9ccccc9c9ccccc9c8c7)c6c5)ccc43)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-3-15-36(16-4-1)55-58-56(37-17-5-2-6-18-37)60-57(59-55)62-52-26-14-12-24-47(52)50-33-38(28-32-53(50)62)39-27-30-48-46-23-11-13-25-51(46)61(54(48)34-39)40-29-31-45-43-21-8-7-19-41(43)42-20-9-10-22-44(42)49(45)35-40/h1-35H
• InChIKey: BFVJSGYSBOWTOX-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole (CID 88866667) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole.

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

The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccc8c9ccccc9c9ccccc9c8c7)c6c5)ccc43)n2)cc1.

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

The InChIKey is BFVJSGYSBOWTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-3-15-36(16-4-1)55-58-56(37-17-5-2-6-18-37)60-57(59-55)62-52-26-14-12-24-47(52)50-33-38(28-32-53(50)62)39-27-30-48-46-23-11-13-25-51(46)61(54(48)34-39)40-29-31-45-43-21-8-7-19-41(43)42-20-9-10-22-44(42)49(45)35-40/h1-35H.

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

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole has a molecular weight of 789.94 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 88866667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).