5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole

C37H24BN3O — CID 165160516

About 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole

5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 165160516) has the molecular formula C37H24BN3O and a molecular weight of 537.43 g/mol. Its IUPAC name is 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 165160516
• Molecular Formula: C37H24BN3O
• Molecular Weight: 537.43 g/mol
• Exact Mass: 537.20
• IUPAC Name: 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
• SMILES: c1ccc2c(c1)Oc1ccccc1B2c1ccccc1-c1ccccc1-n1c2ccccc2n2c3ccccc3nc12
• InChI: InChI=1S/C37H24BN3O/c1-3-15-27(38-28-16-4-11-23-35(28)42-36-24-12-5-17-29(36)38)25(13-1)26-14-2-7-19-31(26)40-33-21-9-10-22-34(33)41-32-20-8-6-18-30(32)39-37(40)41/h1-24H
• InChIKey: SBLNROXKRCBKAQ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 31.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole (CID 165160516) is 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole.

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

The canonical SMILES for 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole is c1ccc2c(c1)Oc1ccccc1B2c1ccccc1-c1ccccc1-n1c2ccccc2n2c3ccccc3nc12.

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

The InChIKey is SBLNROXKRCBKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24BN3O/c1-3-15-27(38-28-16-4-11-23-35(28)42-36-24-12-5-17-29(36)38)25(13-1)26-14-2-7-19-31(26)40-33-21-9-10-22-34(33)41-32-20-8-6-18-30(32)39-37(40)41/h1-24H.

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

5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 537.43 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 165160516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).