10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine

C42H29B2NO — CID 165160537

About 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine

10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine (PubChem CID 165160537) has the molecular formula C42H29B2NO and a molecular weight of 585.32 g/mol. Its IUPAC name is 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
• PubChem CID: 165160537
• Molecular Formula: C42H29B2NO
• Molecular Weight: 585.32 g/mol
• Exact Mass: 585.24
• IUPAC Name: 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
• SMILES: c1ccc(N2c3ccccc3B(c3ccccc3-c3ccccc3B3c4ccccc4Oc4ccccc43)c3ccccc32)cc1
• InChI: InChI=1S/C42H29B2NO/c1-2-16-30(17-3-1)45-39-26-12-8-22-35(39)43(36-23-9-13-27-40(36)45)33-20-6-4-18-31(33)32-19-5-7-21-34(32)44-37-24-10-14-28-41(37)46-42-29-15-11-25-38(42)44/h1-29H
• InChIKey: OFUPXUMTUZKYHQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.32
LogP ≤ 5	6.27
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 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The IUPAC name of 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine (CID 165160537) is 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine.

What is the SMILES notation for 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The canonical SMILES for 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine is c1ccc(N2c3ccccc3B(c3ccccc3-c3ccccc3B3c4ccccc4Oc4ccccc43)c3ccccc32)cc1.

What is the InChIKey of 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

The InChIKey is OFUPXUMTUZKYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29B2NO/c1-2-16-30(17-3-1)45-39-26-12-8-22-35(39)43(36-23-9-13-27-40(36)45)33-20-6-4-18-31(33)32-19-5-7-21-34(32)44-37-24-10-14-28-41(37)46-42-29-15-11-25-38(42)44/h1-29H.

What are the key properties of 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine?

10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine has a molecular weight of 585.32 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 165160537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).