5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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

C78H94B3Br3FN7O6 — CID 160951239

About 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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

5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 160951239) has the molecular formula C78H94B3Br3FN7O6 and a molecular weight of 1516.80 g/mol. Its IUPAC name is 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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: 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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: 160951239
• Molecular Formula: C78H94B3Br3FN7O6
• Molecular Weight: 1516.80 g/mol
• Exact Mass: 1513.51
• IUPAC Name: 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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: Brc1ccc2c(c1)CC=N2.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-n2cnc3cc(Br)ccc32)cc1.Cc1ccc(-n2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.Cc1ccc(-n2cnc3ccc(Br)cc32)cc1.Cc1ccc(F)cc1
• InChI: InChI=1S/C20H23BN2O2.2C14H11BrN2.C12H24B2O4.C8H6BrN.C7H7F.3CH4/c1-14-6-9-16(10-7-14)23-13-22-17-11-8-15(12-18(17)23)21-24-19(2,3)20(4,5)25-21;1-10-2-5-12(6-3-10)17-9-16-13-8-11(15)4-7-14(13)17;1-10-2-5-12(6-3-10)17-9-16-13-7-4-11(15)8-14(13)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-1-2-8-6(5-7)3-4-10-8;1-6-2-4-7(8)5-3-6;;;/h6-13H,1-5H3;2*2-9H,1H3;1-8H3;1-2,4-5H,3H2;2-5H,1H3;3*1H4
• InChIKey: SVUFFVSJTDDKIQ-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 121.20 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.80
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 160951239) is 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 Brc1ccc2c(c1)CC=N2.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-n2cnc3cc(Br)ccc32)cc1.Cc1ccc(-n2cnc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.Cc1ccc(-n2cnc3ccc(Br)cc32)cc1.Cc1ccc(F)cc1.

What is the InChIKey of 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 SVUFFVSJTDDKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O2.2C14H11BrN2.C12H24B2O4.C8H6BrN.C7H7F.3CH4/c1-14-6-9-16(10-7-14)23-13-22-17-11-8-15(12-18(17)23)21-24-19(2,3)20(4,5)25-21;1-10-2-5-12(6-3-10)17-9-16-13-8-11(15)4-7-14(13)17;1-10-2-5-12(6-3-10)17-9-16-13-7-4-11(15)8-14(13)17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7-1-2-8-6(5-7)3-4-10-8;1-6-2-4-7(8)5-3-6;;;/h6-13H,1-5H3;2*2-9H,1H3;1-8H3;1-2,4-5H,3H2;2-5H,1H3;3*1H4.

What are the key properties of 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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?

5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 1516.80 g/mol, XLogP of 20.83, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3H-indole;5-bromo-1-(4-methylphenyl)benzimidazole;6-bromo-1-(4-methylphenyl)benzimidazole;1-fluoro-4-methylbenzene;methane;1-(4-methylphenyl)-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 160951239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).