9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid

C54H38BBrN4O2 — CID 157055200

About 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid

9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid (PubChem CID 157055200) has the molecular formula C54H38BBrN4O2 and a molecular weight of 865.64 g/mol. Its IUPAC name is 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid.

Molecular Properties

• Compound Name: 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid
• PubChem CID: 157055200
• Molecular Formula: C54H38BBrN4O2
• Molecular Weight: 865.64 g/mol
• Exact Mass: 864.23
• IUPAC Name: 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid
• SMILES: Brc1ccc2nc3c4ccccc4ccn3c2c1.OB(O)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2ccc3nc4c5ccccc5ccn4c3c2)cc1
• InChI: InChI=1S/C27H18N2.C15H9BrN2.C12H11BO2/c1-2-8-19(9-3-1)22-11-6-7-12-23(22)21-14-15-25-26(18-21)29-17-16-20-10-4-5-13-24(20)27(29)28-25;16-11-5-6-13-14(9-11)18-8-7-10-3-1-2-4-12(10)15(18)17-13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-18H;1-9H;1-9,14-15H
• InChIKey: AARBMMNIJHWSDI-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 75.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.64
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?

The IUPAC name of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid (CID 157055200) is 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid.

What is the SMILES notation for 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?

The canonical SMILES for 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid is Brc1ccc2nc3c4ccccc4ccn3c2c1.OB(O)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2ccc3nc4c5ccccc5ccn4c3c2)cc1.

What is the InChIKey of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?

The InChIKey is AARBMMNIJHWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2.C15H9BrN2.C12H11BO2/c1-2-8-19(9-3-1)22-11-6-7-12-23(22)21-14-15-25-26(18-21)29-17-16-20-10-4-5-13-24(20)27(29)28-25;16-11-5-6-13-14(9-11)18-8-7-10-3-1-2-4-12(10)15(18)17-13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-18H;1-9H;1-9,14-15H.

What are the key properties of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?

9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid has a molecular weight of 865.64 g/mol, XLogP of 12.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid is sourced from PubChem (CID 157055200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).