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

C52H49N3O2 — CID 167355129

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

2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 167355129) has the molecular formula C52H49N3O2 and a molecular weight of 747.98 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 167355129
• Molecular Formula: C52H49N3O2
• Molecular Weight: 747.98 g/mol
• Exact Mass: 747.38
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: Cc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(-c5ccccc5)cc(C(C)(C)O)c4)cc(C(C)(C)C)c3)c2)cc1
• InChI: InChI=1S/C52H49N3O2/c1-32-17-19-36(20-18-32)37-21-22-53-46(30-37)40-25-39(27-41(28-40)51(4,5)6)44-15-12-16-47-48(44)54-50(45-24-33(2)23-34(3)49(45)56)55(47)43-29-38(35-13-10-9-11-14-35)26-42(31-43)52(7,8)57/h9-31,56-57H,1-8H3
• InChIKey: ZGLYTLGSDKPLQV-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 71.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.98
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 167355129) is 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is Cc1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(-c5ccccc5)cc(C(C)(C)O)c4)cc(C(C)(C)C)c3)c2)cc1.

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

The InChIKey is ZGLYTLGSDKPLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O2/c1-32-17-19-36(20-18-32)37-21-22-53-46(30-37)40-25-39(27-41(28-40)51(4,5)6)44-15-12-16-47-48(44)54-50(45-24-33(2)23-34(3)49(45)56)55(47)43-29-38(35-13-10-9-11-14-35)26-42(31-43)52(7,8)57/h9-31,56-57H,1-8H3.

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

2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 747.98 g/mol, XLogP of 12.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-hydroxypropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 167355129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).