4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol

C55H55N3O — CID 164701642

About 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol (PubChem CID 164701642) has the molecular formula C55H55N3O and a molecular weight of 774.07 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol
• PubChem CID: 164701642
• Molecular Formula: C55H55N3O
• Molecular Weight: 774.07 g/mol
• Exact Mass: 773.43
• IUPAC Name: 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol
• SMILES: CCCc1ccc(-n2c(-c3cc(C(C)(C)C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C55H55N3O/c1-10-15-37-22-25-49(46(29-37)39-16-12-11-13-17-39)58-50-19-14-18-45(51(50)57-53(58)47-34-43(54(4,5)6)28-36(3)52(47)59)41-30-42(32-44(31-41)55(7,8)9)48-33-40(26-27-56-48)38-23-20-35(2)21-24-38/h11-14,16-34,59H,10,15H2,1-9H3
• InChIKey: RTJUFYRMLVLWGL-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.07
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol (CID 164701642) is 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol.

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

The canonical SMILES for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol is CCCc1ccc(-n2c(-c3cc(C(C)(C)C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1.

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

The InChIKey is RTJUFYRMLVLWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55N3O/c1-10-15-37-22-25-49(46(29-37)39-16-12-11-13-17-39)58-50-19-14-18-45(51(50)57-53(58)47-34-43(54(4,5)6)28-36(3)52(47)59)41-30-42(32-44(31-41)55(7,8)9)48-33-40(26-27-56-48)38-23-20-35(2)21-24-38/h11-14,16-34,59H,10,15H2,1-9H3.

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

4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol has a molecular weight of 774.07 g/mol, XLogP of 14.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(2-phenyl-4-propylphenyl)benzimidazol-2-yl]-6-methylphenol is sourced from PubChem (CID 164701642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).