2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C54H60B3BrN6O6 — CID 157435484

About 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157435484) has the molecular formula C54H60B3BrN6O6 and a molecular weight of 1001.45 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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: 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157435484
• Molecular Formula: C54H60B3BrN6O6
• Molecular Weight: 1001.45 g/mol
• Exact Mass: 1000.40
• IUPAC Name: 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)nc2)OC1(C)C
• InChI: InChI=1S/C24H24BN3O2.C18H12BrN3.C12H24B2O4/c1-23(2)24(3,4)30-25(29-23)17-14-15-20(26-16-17)22-27-19-12-8-9-13-21(19)28(22)18-10-6-5-7-11-18;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-16H,1-4H3;1-12H;1-8H3
• InChIKey: BRAVPTOVDLGXQU-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 116.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.45
LogP ≤ 5	11.49
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 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157435484) is 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)nc2)OC1(C)C.

What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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 BRAVPTOVDLGXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BN3O2.C18H12BrN3.C12H24B2O4/c1-23(2)24(3,4)30-25(29-23)17-14-15-20(26-16-17)22-27-19-12-8-9-13-21(19)28(22)18-10-6-5-7-11-18;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h5-16H,1-4H3;1-12H;1-8H3.

What are the key properties of 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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 1001.45 g/mol, XLogP of 11.49, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;1-phenyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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 157435484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).