3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole

C64H38N4 — CID 146375039

About 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole

3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole (PubChem CID 146375039) has the molecular formula C64H38N4 and a molecular weight of 863.04 g/mol. Its IUPAC name is 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole
• PubChem CID: 146375039
• Molecular Formula: C64H38N4
• Molecular Weight: 863.04 g/mol
• Exact Mass: 862.31
• IUPAC Name: 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2c3cc4ccccc4cc3n(-c3cc(-c4nc5ccccc5nc4-c4cc5ccccc5c5ccccc45)c4ccccc4c3)c2c1
• InChI: InChI=1S/C64H38N4/c1-3-17-41-35-60-53(32-39(41)15-1)51-25-11-14-28-59(51)67(60)45-29-30-52-54-33-40-16-2-4-18-42(40)36-61(54)68(62(52)38-45)46-31-43-19-5-8-22-48(43)56(37-46)64-63(65-57-26-12-13-27-58(57)66-64)55-34-44-20-6-7-21-47(44)49-23-9-10-24-50(49)55/h1-38H
• InChIKey: IOWVPDDNLXMUNR-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 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole?

The IUPAC name of 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole (CID 146375039) is 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole.

What is the SMILES notation for 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole?

The canonical SMILES for 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2c3cc4ccccc4cc3n(-c3cc(-c4nc5ccccc5nc4-c4cc5ccccc5c5ccccc45)c4ccccc4c3)c2c1.

What is the InChIKey of 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole?

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

What are the key properties of 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole?

3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-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 3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole is sourced from PubChem (CID 146375039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).