2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C58H53N3O — CID 153476575

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

2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153476575) has the molecular formula C58H53N3O and a molecular weight of 808.08 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153476575
• Molecular Formula: C58H53N3O
• Molecular Weight: 808.08 g/mol
• Exact Mass: 807.42
• IUPAC Name: 2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CCC(C)(C)c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C58H53N3O/c1-8-58(6,7)46-27-28-52(48(37-46)41-23-16-11-17-24-41)61-53-26-18-25-47(54(53)60-56(61)49-31-38(2)32-50(55(49)62)57(3,4)5)44-33-43(40-21-14-10-15-22-40)34-45(35-44)51-36-42(29-30-59-51)39-19-12-9-13-20-39/h9-37,62H,8H2,1-7H3
• InChIKey: LQXNCASUGVZTOJ-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.08
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 153476575) is 2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is CCC(C)(C)c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccccc6)ccn5)c4)cccc32)c(-c2ccccc2)c1.

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

The InChIKey is LQXNCASUGVZTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53N3O/c1-8-58(6,7)46-27-28-52(48(37-46)41-23-16-11-17-24-41)61-53-26-18-25-47(54(53)60-56(61)49-31-38(2)32-50(55(49)62)57(3,4)5)44-33-43(40-21-14-10-15-22-40)34-45(35-44)51-36-42(29-30-59-51)39-19-12-9-13-20-39/h9-37,62H,8H2,1-7H3.

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

2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 808.08 g/mol, XLogP of 15.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153476575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).