1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol

C47H65BBrN7O5 — CID 158179446

About 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol

1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol (PubChem CID 158179446) has the molecular formula C47H65BBrN7O5 and a molecular weight of 898.80 g/mol. Its IUPAC name is 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol
• PubChem CID: 158179446
• Molecular Formula: C47H65BBrN7O5
• Molecular Weight: 898.80 g/mol
• Exact Mass: 897.43
• IUPAC Name: 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol
• SMILES: C.C.CC(C)(O)Cn1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(O)Cn1cnc2ccc(Br)cc21.Cc1ccc(-c2ccc3ncn(CC(C)(C)O)c3c2)nc1
• InChI: InChI=1S/C17H25BN2O3.C17H19N3O.C11H13BrN2O.2CH4/c1-15(2,21)10-20-11-19-13-8-7-12(9-14(13)20)18-22-16(3,4)17(5,6)23-18;1-12-4-6-14(18-9-12)13-5-7-15-16(8-13)20(11-19-15)10-17(2,3)21;1-11(2,15)6-14-7-13-9-4-3-8(12)5-10(9)14;;/h7-9,11,21H,10H2,1-6H3;4-9,11,21H,10H2,1-3H3;3-5,7,15H,6H2,1-2H3;2*1H4
• InChIKey: FYJYOOYBQLURGA-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 145.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.80
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
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 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol?

The IUPAC name of 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol (CID 158179446) is 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol.

What is the SMILES notation for 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol?

The canonical SMILES for 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol is C.C.CC(C)(O)Cn1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CC(C)(O)Cn1cnc2ccc(Br)cc21.Cc1ccc(-c2ccc3ncn(CC(C)(C)O)c3c2)nc1.

What is the InChIKey of 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol?

The InChIKey is FYJYOOYBQLURGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O3.C17H19N3O.C11H13BrN2O.2CH4/c1-15(2,21)10-20-11-19-13-8-7-12(9-14(13)20)18-22-16(3,4)17(5,6)23-18;1-12-4-6-14(18-9-12)13-5-7-15-16(8-13)20(11-19-15)10-17(2,3)21;1-11(2,15)6-14-7-13-9-4-3-8(12)5-10(9)14;;/h7-9,11,21H,10H2,1-6H3;4-9,11,21H,10H2,1-3H3;3-5,7,15H,6H2,1-2H3;2*1H4.

What are the key properties of 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol?

1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 898.80 g/mol, XLogP of 9.13, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 158179446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).