6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C56H71BBr4FN7O6 — CID 159827149

About 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 159827149) has the molecular formula C56H71BBr4FN7O6 and a molecular weight of 1287.65 g/mol. Its IUPAC name is 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

• Compound Name: 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• PubChem CID: 159827149
• Molecular Formula: C56H71BBr4FN7O6
• Molecular Weight: 1287.65 g/mol
• Exact Mass: 1283.23
• IUPAC Name: 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• SMILES: CC(C)(C)Cc1cc(Br)ccc1N.CC(C)(C)Cc1cc(Br)ccc1[N+](=O)[O-].CC(C)(C)n1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)n1cnc2ccc(Br)cc21.O=[N+]([O-])c1ccc(Br)cc1F
• InChI: InChI=1S/C17H25BN2O2.C11H13BrN2.C11H14BrNO2.C11H16BrN.C6H3BrFNO2/c1-15(2,3)20-11-19-13-9-8-12(10-14(13)20)18-21-16(4,5)17(6,7)22-18;1-11(2,3)14-7-13-9-5-4-8(12)6-10(9)14;1-11(2,3)7-8-6-9(12)4-5-10(8)13(14)15;1-11(2,3)7-8-6-9(12)4-5-10(8)13;7-4-1-2-6(9(10)11)5(8)3-4/h8-11H,1-7H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;1-3H
• InChIKey: NMZHDZIFJLICLV-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 166.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.65
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The IUPAC name of 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 159827149) is 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

What is the SMILES notation for 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The canonical SMILES for 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CC(C)(C)Cc1cc(Br)ccc1N.CC(C)(C)Cc1cc(Br)ccc1[N+](=O)[O-].CC(C)(C)n1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(C)n1cnc2ccc(Br)cc21.O=[N+]([O-])c1ccc(Br)cc1F.

What is the InChIKey of 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The InChIKey is NMZHDZIFJLICLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O2.C11H13BrN2.C11H14BrNO2.C11H16BrN.C6H3BrFNO2/c1-15(2,3)20-11-19-13-9-8-12(10-14(13)20)18-21-16(4,5)17(6,7)22-18;1-11(2,3)14-7-13-9-5-4-8(12)6-10(9)14;1-11(2,3)7-8-6-9(12)4-5-10(8)13(14)15;1-11(2,3)7-8-6-9(12)4-5-10(8)13;7-4-1-2-6(9(10)11)5(8)3-4/h8-11H,1-7H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,7,13H2,1-3H3;1-3H.

What are the key properties of 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 1287.65 g/mol, XLogP of 16.71, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-tert-butylbenzimidazole;4-bromo-2-(2,2-dimethylpropyl)aniline;4-bromo-2-(2,2-dimethylpropyl)-1-nitrobenzene;4-bromo-2-fluoro-1-nitrobenzene;1-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 159827149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).