bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

C40H32Br2N8O2 — CID 139145634

About bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole

bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (PubChem CID 139145634) has the molecular formula C40H32Br2N8O2 and a molecular weight of 816.56 g/mol. Its IUPAC name is bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.

Molecular Properties

• Compound Name: bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
• PubChem CID: 139145634
• Molecular Formula: C40H32Br2N8O2
• Molecular Weight: 816.56 g/mol
• Exact Mass: 814.10
• IUPAC Name: bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
• SMILES: Cc1nc2ccccc2n1Cc1ccc(Cn2c(C)nc3ccccc32)cc1.N#C/C(=N\O)c1ccc(Br)cc1.N#C/C(=N\O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H22N4.2C8H5BrN2O/c1-17-25-21-7-3-5-9-23(21)27(17)15-19-11-13-20(14-12-19)16-28-18(2)26-22-8-4-6-10-24(22)28;2*9-7-3-1-6(2-4-7)8(5-10)11-12/h3-14H,15-16H2,1-2H3;2*1-4,12H/b;2*11-8+
• InChIKey: BHTXPGHDLLGTGH-KFDBITCLSA-N
• XLogP: 9.40
• TPSA: 148.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.56
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?

The IUPAC name of bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole (CID 139145634) is bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole.

What is the SMILES notation for bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?

The canonical SMILES for bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is Cc1nc2ccccc2n1Cc1ccc(Cn2c(C)nc3ccccc32)cc1.N#C/C(=N\O)c1ccc(Br)cc1.N#C/C(=N\O)c1ccc(Br)cc1.

What is the InChIKey of bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?

The InChIKey is BHTXPGHDLLGTGH-KFDBITCLSA-N. The full InChI is InChI=1S/C24H22N4.2C8H5BrN2O/c1-17-25-21-7-3-5-9-23(21)27(17)15-19-11-13-20(14-12-19)16-28-18(2)26-22-8-4-6-10-24(22)28;2*9-7-3-1-6(2-4-7)8(5-10)11-12/h3-14H,15-16H2,1-2H3;2*1-4,12H/b;2*11-8+.

What are the key properties of bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole?

bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole has a molecular weight of 816.56 g/mol, XLogP of 9.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2Z)-2-(4-bromophenyl)-2-hydroxyiminoacetonitrile);2-methyl-1-[[4-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole is sourced from PubChem (CID 139145634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).