5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine

C36H25BN2 — CID 58511406

About 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine

5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine (PubChem CID 58511406) has the molecular formula C36H25BN2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine.

Molecular Properties

• Compound Name: 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
• PubChem CID: 58511406
• Molecular Formula: C36H25BN2
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.21
• IUPAC Name: 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
• SMILES: c1ccc(N2c3ccccc3B(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)cc1
• InChI: InChI=1S/C36H25BN2/c1-3-13-27(14-4-1)38-33-20-10-7-17-29(33)30-25-26(23-24-34(30)38)37-31-18-8-11-21-35(31)39(28-15-5-2-6-16-28)36-22-12-9-19-32(36)37/h1-25H
• InChIKey: FFSOZTOCMRIUGT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	7.08
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-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine?

The IUPAC name of 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine (CID 58511406) is 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine.

What is the SMILES notation for 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine?

The canonical SMILES for 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine is c1ccc(N2c3ccccc3B(c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3ccccc32)cc1.

What is the InChIKey of 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine?

The InChIKey is FFSOZTOCMRIUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BN2/c1-3-13-27(14-4-1)38-33-20-10-7-17-29(33)30-25-26(23-24-34(30)38)37-31-18-8-11-21-35(31)39(28-15-5-2-6-16-28)36-22-12-9-19-32(36)37/h1-25H.

What are the key properties of 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine?

5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine has a molecular weight of 496.42 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 58511406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).