2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

C51H47N3O — CID 163891483

About 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 163891483) has the molecular formula C51H47N3O and a molecular weight of 721.98 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 163891483
• Molecular Formula: C51H47N3O
• Molecular Weight: 721.98 g/mol
• Exact Mass: 721.40
• IUPAC Name: 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)c([2H])c([2H])c1C
• InChI: InChI=1S/C51H47N3O/c1-33-20-22-34(23-21-33)36-26-27-52-44(31-36)38-28-37(29-40(30-38)51(5,6)7)41-17-13-18-46-48(41)53-49(42-16-11-12-19-47(42)55)54(46)45-25-24-39(50(2,3)4)32-43(45)35-14-9-8-10-15-35/h8-32,55H,1-7H3/i20D,21D,22D,23D
• InChIKey: YEBIASGCOLAQPO-OKTYWHLHSA-N
• XLogP: 13.36
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.98
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 163891483) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is [2H]c1c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)c([2H])c([2H])c1C.

What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The InChIKey is YEBIASGCOLAQPO-OKTYWHLHSA-N. The full InChI is InChI=1S/C51H47N3O/c1-33-20-22-34(23-21-33)36-26-27-52-44(31-36)38-28-37(29-40(30-38)51(5,6)7)41-17-13-18-46-48(41)53-49(42-16-11-12-19-47(42)55)54(46)45-25-24-39(50(2,3)4)32-43(45)35-14-9-8-10-15-35/h8-32,55H,1-7H3/i20D,21D,22D,23D.

What are the key properties of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 721.98 g/mol, XLogP of 13.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(2,3,5,6-tetradeuterio-4-methylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 163891483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).