2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

C80H60BBrN12O4 — CID 159292318

About 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 159292318) has the molecular formula C80H60BBrN12O4 and a molecular weight of 1344.16 g/mol. Its IUPAC name is 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• PubChem CID: 159292318
• Molecular Formula: C80H60BBrN12O4
• Molecular Weight: 1344.16 g/mol
• Exact Mass: 1342.41
• IUPAC Name: 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
• SMILES: Brc1cc(-c2cccnc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(c2cccc(-c3nnc(-c4cccnc4)o3)c2)OC1(C)C.c1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cccc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C37H24N6O.C24H16BrN3.C19H20BN3O3/c1-2-13-32(14-3-1)43-34-16-5-4-15-33(34)40-35(43)31-21-29(20-30(22-31)27-11-7-17-38-23-27)25-9-6-10-26(19-25)36-41-42-37(44-36)28-12-8-18-39-24-28;25-20-14-18(17-7-6-12-26-16-17)13-19(15-20)24-27-22-10-4-5-11-23(22)28(24)21-8-2-1-3-9-21;1-18(2)19(3,4)26-20(25-18)15-9-5-7-13(11-15)16-22-23-17(24-16)14-8-6-10-21-12-14/h1-24H;1-16H;5-12H,1-4H3
• InChIKey: LAGYCVRTCDDMAR-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 183.50 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.16
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole (CID 159292318) is 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole is Brc1cc(-c2cccnc2)cc(-c2nc3ccccc3n2-c2ccccc2)c1.CC1(C)OB(c2cccc(-c3nnc(-c4cccnc4)o3)c2)OC1(C)C.c1ccc(-n2c(-c3cc(-c4cccnc4)cc(-c4cccc(-c5nnc(-c6cccnc6)o5)c4)c3)nc3ccccc32)cc1.

What is the InChIKey of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?

The InChIKey is LAGYCVRTCDDMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N6O.C24H16BrN3.C19H20BN3O3/c1-2-13-32(14-3-1)43-34-16-5-4-15-33(34)40-35(43)31-21-29(20-30(22-31)27-11-7-17-38-23-27)25-9-6-10-26(19-25)36-41-42-37(44-36)28-12-8-18-39-24-28;25-20-14-18(17-7-6-12-26-16-17)13-19(15-20)24-27-22-10-4-5-11-23(22)28(24)21-8-2-1-3-9-21;1-18(2)19(3,4)26-20(25-18)15-9-5-7-13(11-15)16-22-23-17(24-16)14-8-6-10-21-12-14/h1-24H;1-16H;5-12H,1-4H3.

What are the key properties of 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?

2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 1344.16 g/mol, XLogP of 18.15, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-5-pyridin-3-ylphenyl)-1-phenylbenzimidazole;2-[3-[3-(1-phenylbenzimidazol-2-yl)-5-pyridin-3-ylphenyl]phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole;2-pyridin-3-yl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 159292318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).