10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine

C32H22BN — CID 58511404

About 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine

10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine (PubChem CID 58511404) has the molecular formula C32H22BN and a molecular weight of 431.35 g/mol. Its IUPAC name is 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine
• PubChem CID: 58511404
• Molecular Formula: C32H22BN
• Molecular Weight: 431.35 g/mol
• Exact Mass: 431.18
• IUPAC Name: 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine
• SMILES: c1ccc2c(c1)B(c1cccc3ccccc13)c1ccccc1N2c1ccc2ccccc2c1
• InChI: InChI=1S/C32H22BN/c1-2-12-25-22-26(21-20-23(25)10-1)34-31-18-7-5-15-29(31)33(30-16-6-8-19-32(30)34)28-17-9-13-24-11-3-4-14-27(24)28/h1-22H
• InChIKey: MBGQVNLXJQIRIT-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.35
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine?

The IUPAC name of 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine (CID 58511404) is 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine.

What is the SMILES notation for 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine?

The canonical SMILES for 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine is c1ccc2c(c1)B(c1cccc3ccccc13)c1ccccc1N2c1ccc2ccccc2c1.

What is the InChIKey of 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine?

The InChIKey is MBGQVNLXJQIRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BN/c1-2-12-25-22-26(21-20-23(25)10-1)34-31-18-7-5-15-29(31)33(30-16-6-8-19-32(30)34)28-17-9-13-24-11-3-4-14-27(24)28/h1-22H.

What are the key properties of 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine?

10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine has a molecular weight of 431.35 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 58511404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).