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

C53H51N3O — CID 163761780

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

2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 163761780) has the molecular formula C53H51N3O and a molecular weight of 746.01 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 163761780
• Molecular Formula: C53H51N3O
• Molecular Weight: 746.01 g/mol
• Exact Mass: 745.40
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: Cc1cc(-c2ccccc2)cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c1
• InChI: InChI=1S/C53H51N3O/c1-33-24-35(3)50(57)46(27-33)51-55-49-45(16-13-17-48(49)56(51)44-26-34(2)25-39(31-44)36-14-11-10-12-15-36)40-28-41(30-43(29-40)53(7,8)9)47-32-38(22-23-54-47)37-18-20-42(21-19-37)52(4,5)6/h10-32,57H,1-9H3
• InChIKey: PTNKSTFUYNPLCJ-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.01
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol (CID 163761780) is 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol is Cc1cc(-c2ccccc2)cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C)(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c1.

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

The InChIKey is PTNKSTFUYNPLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N3O/c1-33-24-35(3)50(57)46(27-33)51-55-49-45(16-13-17-48(49)56(51)44-26-34(2)25-39(31-44)36-14-11-10-12-15-36)40-28-41(30-43(29-40)53(7,8)9)47-32-38(22-23-54-47)37-18-20-42(21-19-37)52(4,5)6/h10-32,57H,1-9H3.

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

2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 746.01 g/mol, XLogP of 13.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 163761780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).