2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

C57H35N5 — CID 155477424

About 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 155477424) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
• PubChem CID: 155477424
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc6ccccc6cc54)c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-2-15-36(16-3-1)55-58-56(60-57(59-55)50-33-39-19-6-7-22-43(39)44-23-8-9-24-45(44)50)40-20-14-21-41(31-40)62-53-30-29-42(35-49(53)48-32-37-17-4-5-18-38(37)34-54(48)62)61-51-27-12-10-25-46(51)47-26-11-13-28-52(47)61/h1-35H
• InChIKey: KYIXEIHCJQSWSW-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-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?

The IUPAC name of 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (CID 155477424) is 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

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

The canonical SMILES for 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc6ccccc6cc54)c3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?

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

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

2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole 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-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 155477424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).