5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine

C46H31BN2 — CID 58511438

About 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine

5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine (PubChem CID 58511438) has the molecular formula C46H31BN2 and a molecular weight of 622.58 g/mol. Its IUPAC name is 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine
• PubChem CID: 58511438
• Molecular Formula: C46H31BN2
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.26
• IUPAC Name: 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine
• SMILES: c1ccc(-c2ccc3ccccc3c2B2c3ccccc3N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C46H31BN2/c1-2-14-32(15-3-1)37-31-26-33-16-4-5-17-36(33)46(37)47-40-20-8-12-24-44(40)49(45-25-13-9-21-41(45)47)35-29-27-34(28-30-35)48-42-22-10-6-18-38(42)39-19-7-11-23-43(39)48/h1-31H
• InChIKey: HAUCVVWYVKTNCE-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine?

The IUPAC name of 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine (CID 58511438) is 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine?

The canonical SMILES for 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine is c1ccc(-c2ccc3ccccc3c2B2c3ccccc3N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc32)cc1.

What is the InChIKey of 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine?

The InChIKey is HAUCVVWYVKTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BN2/c1-2-14-32(15-3-1)37-31-26-33-16-4-5-17-36(33)46(37)47-40-20-8-12-24-44(40)49(45-25-13-9-21-41(45)47)35-29-27-34(28-30-35)48-42-22-10-6-18-38(42)39-19-7-11-23-43(39)48/h1-31H.

What are the key properties of 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine?

5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine has a molecular weight of 622.58 g/mol, XLogP of 9.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 58511438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).