9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole

C64H38N4 — CID 146375040

About 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole

9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole (PubChem CID 146375040) has the molecular formula C64H38N4 and a molecular weight of 863.04 g/mol. Its IUPAC name is 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole
• PubChem CID: 146375040
• Molecular Formula: C64H38N4
• Molecular Weight: 863.04 g/mol
• Exact Mass: 862.31
• IUPAC Name: 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2cc3c(cc2c1)c1ccccc1n3-c1cc(-c2nc3ccccc3nc2-c2ccc3c(ccc4ccccc43)c2)cc2ccccc12
• InChI: InChI=1S/C64H38N4/c1-2-15-41-36-61-54(34-40(41)14-1)52-19-7-11-23-58(52)67(61)48-29-27-42-37-62-55(35-46(42)33-48)53-20-8-12-24-59(53)68(62)60-38-47(32-43-16-4-6-18-51(43)60)64-63(65-56-21-9-10-22-57(56)66-64)45-28-30-50-44(31-45)26-25-39-13-3-5-17-49(39)50/h1-38H
• InChIKey: QTOSKNPYQNJLJD-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.04
LogP ≤ 5	16.92
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-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

The IUPAC name of 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole (CID 146375040) is 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole.

What is the SMILES notation for 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

The canonical SMILES for 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2cc3c(cc2c1)c1ccccc1n3-c1cc(-c2nc3ccccc3nc2-c2ccc3c(ccc4ccccc43)c2)cc2ccccc12.

What is the InChIKey of 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

The InChIKey is QTOSKNPYQNJLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4/c1-2-15-41-36-61-54(34-40(41)14-1)52-19-7-11-23-58(52)67(61)48-29-27-42-37-62-55(35-46(42)33-48)53-20-8-12-24-59(53)68(62)60-38-47(32-43-16-4-6-18-51(43)60)64-63(65-56-21-9-10-22-57(56)66-64)45-28-30-50-44(31-45)26-25-39-13-3-5-17-49(39)50/h1-38H.

What are the key properties of 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole?

9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole has a molecular weight of 863.04 g/mol, XLogP of 16.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzo[b]carbazol-5-yl-5-[3-(3-phenanthren-2-ylquinoxalin-2-yl)naphthalen-1-yl]benzo[b]carbazole is sourced from PubChem (CID 146375040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).