5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole

C45H48BBrN10O2 — CID 123627728

About 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole

5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole (PubChem CID 123627728) has the molecular formula C45H48BBrN10O2 and a molecular weight of 851.66 g/mol. Its IUPAC name is 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole
• PubChem CID: 123627728
• Molecular Formula: C45H48BBrN10O2
• Molecular Weight: 851.66 g/mol
• Exact Mass: 850.32
• IUPAC Name: 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole
• SMILES: CC(C)(C)n1c(-c2ccc(CCC3(C)OB(c4ccc5c(c4)nc(-c4ccccc4-n4cncn4)n5C(C)(C)C)OC3(C)C)cc2-n2cncn2)nc2cc(Br)ccc21
• InChI: InChI=1S/C45H48BBrN10O2/c1-42(2,3)56-37-18-15-30(23-34(37)52-40(56)32-12-10-11-13-36(32)54-27-48-25-50-54)46-58-44(7,8)45(9,59-46)21-20-29-14-17-33(39(22-29)55-28-49-26-51-55)41-53-35-24-31(47)16-19-38(35)57(41)43(4,5)6/h10-19,22-28H,20-21H2,1-9H3
• InChIKey: UFOJQGNZVMUAGC-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 115.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.66
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
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 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole?

The IUPAC name of 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole (CID 123627728) is 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole.

What is the SMILES notation for 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole?

The canonical SMILES for 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole is CC(C)(C)n1c(-c2ccc(CCC3(C)OB(c4ccc5c(c4)nc(-c4ccccc4-n4cncn4)n5C(C)(C)C)OC3(C)C)cc2-n2cncn2)nc2cc(Br)ccc21.

What is the InChIKey of 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole?

The InChIKey is UFOJQGNZVMUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48BBrN10O2/c1-42(2,3)56-37-18-15-30(23-34(37)52-40(56)32-12-10-11-13-36(32)54-27-48-25-50-54)46-58-44(7,8)45(9,59-46)21-20-29-14-17-33(39(22-29)55-28-49-26-51-55)41-53-35-24-31(47)16-19-38(35)57(41)43(4,5)6/h10-19,22-28H,20-21H2,1-9H3.

What are the key properties of 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole?

5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole has a molecular weight of 851.66 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole is sourced from PubChem (CID 123627728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).