2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C53H43N3O — CID 153478510

About 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478510) has the molecular formula C53H43N3O and a molecular weight of 740.97 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478510
• Molecular Formula: C53H43N3O
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.36
• IUPAC Name: 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccccc2)c(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1
• InChI: InChI=1S/C53H43N3O/c1-35-29-46(38-21-12-7-13-22-38)49(34-45(35)37-19-10-6-11-20-37)56-48-25-16-24-43(51(48)55-52(56)44-23-14-15-26-50(44)57)40-30-41(32-42(31-40)53(2,3)4)47-33-39(27-28-54-47)36-17-8-5-9-18-36/h5-34,57H,1-4H3/i1D3
• InChIKey: JPWICBJCJCAESE-FIBGUPNXSA-N
• XLogP: 13.73
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	13.73
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-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153478510) is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-c2ccccc2)c(-n2c(-c3ccccc3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1.

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

The InChIKey is JPWICBJCJCAESE-FIBGUPNXSA-N. The full InChI is InChI=1S/C53H43N3O/c1-35-29-46(38-21-12-7-13-22-38)49(34-45(35)37-19-10-6-11-20-37)56-48-25-16-24-43(51(48)55-52(56)44-23-14-15-26-50(44)57)40-30-41(32-42(31-40)53(2,3)4)47-33-39(27-28-54-47)36-17-8-5-9-18-36/h5-34,57H,1-4H3/i1D3.

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

2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 740.97 g/mol, XLogP of 13.73, 8 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-phenyl-2-pyridinyl)phenyl]-1-[2,5-diphenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).