6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C40H60B3BrF2N4O6 — CID 158303559

About 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158303559) has the molecular formula C40H60B3BrF2N4O6 and a molecular weight of 843.28 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158303559
• Molecular Formula: C40H60B3BrF2N4O6
• Molecular Weight: 843.28 g/mol
• Exact Mass: 842.39
• IUPAC Name: 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Cc1nc2c(F)cc(Br)cc2n1C(C)C
• InChI: InChI=1S/C17H24BFN2O2.C12H24B2O4.C11H12BrFN2/c1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h8-10H,1-7H3;1-8H3;4-6H,1-3H3
• InChIKey: GMUGRUXIHDQZHK-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 91.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.28
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158303559) is 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Cc1nc2c(F)cc(Br)cc2n1C(C)C.

What is the InChIKey of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GMUGRUXIHDQZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BFN2O2.C12H24B2O4.C11H12BrFN2/c1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)15-7(3)14-11-9(13)4-8(12)5-10(11)15/h8-10H,1-7H3;1-8H3;4-6H,1-3H3.

What are the key properties of 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 843.28 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).