3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid

C62H44BBrN6O2 — CID 161369541

About 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid

3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid (PubChem CID 161369541) has the molecular formula C62H44BBrN6O2 and a molecular weight of 995.79 g/mol. Its IUPAC name is 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid
• PubChem CID: 161369541
• Molecular Formula: C62H44BBrN6O2
• Molecular Weight: 995.79 g/mol
• Exact Mass: 994.28
• IUPAC Name: 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid
• SMILES: Brc1ccc(-c2cccnc2)cc1.OB(O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3ccc(-c4cccnc4)cc3)cc2)cc1
• InChI: InChI=1S/C31H21N3.C20H15BN2O2.C11H8BrN/c1-2-7-25(8-3-1)30-31(34-29-11-5-4-10-28(29)33-30)26-18-16-23(17-19-26)22-12-14-24(15-13-22)27-9-6-20-32-21-27;24-21(25)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)22-17-8-4-5-9-18(17)23-20;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-21H;1-13,24-25H;1-8H
• InChIKey: VQGZEHNHRJDXGW-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.79
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid?

The IUPAC name of 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid (CID 161369541) is 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid.

What is the SMILES notation for 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid?

The canonical SMILES for 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid is Brc1ccc(-c2cccnc2)cc1.OB(O)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3ccc(-c4cccnc4)cc3)cc2)cc1.

What is the InChIKey of 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid?

The InChIKey is VQGZEHNHRJDXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3.C20H15BN2O2.C11H8BrN/c1-2-7-25(8-3-1)30-31(34-29-11-5-4-10-28(29)33-30)26-18-16-23(17-19-26)22-12-14-24(15-13-22)27-9-6-20-32-21-27;24-21(25)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)22-17-8-4-5-9-18(17)23-20;12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-21H;1-13,24-25H;1-8H.

What are the key properties of 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid?

3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid has a molecular weight of 995.79 g/mol, XLogP of 13.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid is sourced from PubChem (CID 161369541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).