1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole

C83H90Br2N14O6 — CID 158096041

About 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole

1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole (PubChem CID 158096041) has the molecular formula C83H90Br2N14O6 and a molecular weight of 1539.53 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole.

Molecular Properties

• Compound Name: 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole
• PubChem CID: 158096041
• Molecular Formula: C83H90Br2N14O6
• Molecular Weight: 1539.53 g/mol
• Exact Mass: 1536.55
• IUPAC Name: 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole
• SMILES: Cc1cccc(Br)c1.Nc1ccc(C2CCCCC2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(C2CCCCC2)ccc1Nc1cccc(-n2ccnc2)c1.O=[N+]([O-])c1cc(C2CCCCC2)ccc1Nc1cccc(Br)c1.c1c[nH]cn1.c1cc(-n2ccnc2)cc(-n2cnc3cc(C4CCCCC4)ccc32)c1
• InChI: InChI=1S/C22H22N4.C21H22N4O2.C18H19BrN2O2.C12H16N2O2.C7H7Br.C3H4N2/c1-2-5-17(6-3-1)18-9-10-22-21(13-18)24-16-26(22)20-8-4-7-19(14-20)25-12-11-23-15-25;26-25(27)21-13-17(16-5-2-1-3-6-16)9-10-20(21)23-18-7-4-8-19(14-18)24-12-11-22-15-24;19-15-7-4-8-16(12-15)20-17-10-9-14(11-18(17)21(22)23)13-5-2-1-3-6-13;13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9;1-6-3-2-4-7(8)5-6;1-2-5-3-4-1/h4,7-17H,1-3,5-6H2;4,7-16,23H,1-3,5-6H2;4,7-13,20H,1-3,5-6H2;6-9H,1-5,13H2;2-5H,1H3;1-3H,(H,4,5)
• InChIKey: FORFONRXEPEPDH-UHFFFAOYSA-N
• XLogP: 23.37
• TPSA: 261.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.53
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole?

The IUPAC name of 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole (CID 158096041) is 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole.

What is the SMILES notation for 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole?

The canonical SMILES for 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole is Cc1cccc(Br)c1.Nc1ccc(C2CCCCC2)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(C2CCCCC2)ccc1Nc1cccc(-n2ccnc2)c1.O=[N+]([O-])c1cc(C2CCCCC2)ccc1Nc1cccc(Br)c1.c1c[nH]cn1.c1cc(-n2ccnc2)cc(-n2cnc3cc(C4CCCCC4)ccc32)c1.

What is the InChIKey of 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole?

The InChIKey is FORFONRXEPEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4.C21H22N4O2.C18H19BrN2O2.C12H16N2O2.C7H7Br.C3H4N2/c1-2-5-17(6-3-1)18-9-10-22-21(13-18)24-16-26(22)20-8-4-7-19(14-20)25-12-11-23-15-25;26-25(27)21-13-17(16-5-2-1-3-6-16)9-10-20(21)23-18-7-4-8-19(14-18)24-12-11-22-15-24;19-15-7-4-8-16(12-15)20-17-10-9-14(11-18(17)21(22)23)13-5-2-1-3-6-13;13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9;1-6-3-2-4-7(8)5-6;1-2-5-3-4-1/h4,7-17H,1-3,5-6H2;4,7-16,23H,1-3,5-6H2;4,7-13,20H,1-3,5-6H2;6-9H,1-5,13H2;2-5H,1H3;1-3H,(H,4,5).

What are the key properties of 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole?

1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole has a molecular weight of 1539.53 g/mol, XLogP of 23.37, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methylbenzene;N-(3-bromophenyl)-4-cyclohexyl-2-nitroaniline;5-cyclohexyl-1-(3-imidazol-1-ylphenyl)benzimidazole;4-cyclohexyl-N-(3-imidazol-1-ylphenyl)-2-nitroaniline;4-cyclohexyl-2-nitroaniline;1H-imidazole is sourced from PubChem (CID 158096041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).