2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol

C52H50N4O — CID 140832706

About 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 140832706) has the molecular formula C52H50N4O and a molecular weight of 747.00 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 140832706
• Molecular Formula: C52H50N4O
• Molecular Weight: 747.00 g/mol
• Exact Mass: 746.40
• IUPAC Name: 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: Cc1cc(C)c(-c2cc(-c3cccnn3)cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccccc3-c3ccccc3)c2)c(C)c1
• InChI: InChI=1S/C52H50N4O/c1-32-25-33(2)47(34(3)26-32)38-28-36(27-37(29-38)44-21-16-24-53-55-44)41-20-15-23-46-48(41)54-50(42-30-39(51(4,5)6)31-43(49(42)57)52(7,8)9)56(46)45-22-14-13-19-40(45)35-17-11-10-12-18-35/h10-31,57H,1-9H3
• InChIKey: VSIAXSOOSJRQAK-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.00
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol (CID 140832706) is 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol is Cc1cc(C)c(-c2cc(-c3cccnn3)cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccccc3-c3ccccc3)c2)c(C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is VSIAXSOOSJRQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N4O/c1-32-25-33(2)47(34(3)26-32)38-28-36(27-37(29-38)44-21-16-24-53-55-44)41-20-15-23-46-48(41)54-50(42-30-39(51(4,5)6)31-43(49(42)57)52(7,8)9)56(46)45-22-14-13-19-40(45)35-17-11-10-12-18-35/h10-31,57H,1-9H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 747.00 g/mol, XLogP of 13.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-pyridazin-3-yl-5-(2,4,6-trimethylphenyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140832706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).