2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline

C86H68BBrN10O2 — CID 157104955

About 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline

2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline (PubChem CID 157104955) has the molecular formula C86H68BBrN10O2 and a molecular weight of 1364.27 g/mol. Its IUPAC name is 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline.

Molecular Properties

• Compound Name: 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline
• PubChem CID: 157104955
• Molecular Formula: C86H68BBrN10O2
• Molecular Weight: 1364.27 g/mol
• Exact Mass: 1362.48
• IUPAC Name: 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline
• SMILES: Brc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)nc2)nc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)nc4)nc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(B(O)O)cc2)cc1
• InChI: InChI=1S/C43H33N5.C23H15BrN4.C20H20BNO2/c1-30-12-20-36(21-13-30)47(37-22-14-31(2)15-23-37)38-24-16-32(17-25-38)33-18-26-39(44-28-33)34-19-27-41(45-29-34)43-46-40-10-6-7-11-42(40)48(43)35-8-4-3-5-9-35;24-17-11-13-19(26-15-17)16-10-12-21(25-14-16)23-27-20-8-4-5-9-22(20)28(23)18-6-2-1-3-7-18;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24/h3-29H,1-2H3;1-15H;3-14,23-24H,1-2H3
• InChIKey: AGERGEKMMWTJDG-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 134.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.27
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline?

The IUPAC name of 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline (CID 157104955) is 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline.

What is the SMILES notation for 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline?

The canonical SMILES for 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline is Brc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccccc3)nc2)nc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)nc4)nc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(B(O)O)cc2)cc1.

What is the InChIKey of 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline?

The InChIKey is AGERGEKMMWTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5.C23H15BrN4.C20H20BNO2/c1-30-12-20-36(21-13-30)47(37-22-14-31(2)15-23-37)38-24-16-32(17-25-38)33-18-26-39(44-28-33)34-19-27-41(45-29-34)43-46-40-10-6-7-11-42(40)48(43)35-8-4-3-5-9-35;24-17-11-13-19(26-15-17)16-10-12-21(25-14-16)23-27-20-8-4-5-9-22(20)28(23)18-6-2-1-3-7-18;1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(8-14-20)21(23)24/h3-29H,1-2H3;1-15H;3-14,23-24H,1-2H3.

What are the key properties of 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline?

2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline has a molecular weight of 1364.27 g/mol, XLogP of 20.27, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-bromo-2-pyridinyl)-2-pyridinyl]-1-phenylbenzimidazole;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid;4-methyl-N-(4-methylphenyl)-N-[4-[6-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-3-pyridinyl]phenyl]aniline is sourced from PubChem (CID 157104955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).