1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C39H45BN2O2 — CID 170983146

About 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 170983146) has the molecular formula C39H45BN2O2 and a molecular weight of 584.61 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• PubChem CID: 170983146
• Molecular Formula: C39H45BN2O2
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.36
• IUPAC Name: 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
• SMILES: CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2nc3ccccc3n2-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C39H45BN2O2/c1-36(2,3)28-20-21-33(31(25-28)26-16-12-11-13-17-26)42-34-19-15-14-18-32(34)41-35(42)27-22-29(37(4,5)6)24-30(23-27)40-43-38(7,8)39(9,10)44-40/h11-25H,1-10H3
• InChIKey: FVZLDBIKCNQDAO-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The IUPAC name of 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 170983146) is 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2nc3ccccc3n2-c2ccc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

The InChIKey is FVZLDBIKCNQDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45BN2O2/c1-36(2,3)28-20-21-33(31(25-28)26-16-12-11-13-17-26)42-34-19-15-14-18-32(34)41-35(42)27-22-29(37(4,5)6)24-30(23-27)40-43-38(7,8)39(9,10)44-40/h11-25H,1-10H3.

What are the key properties of 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?

1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 584.61 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-2-phenylphenyl)-2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 170983146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).