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

C64H57N3O — CID 153476503

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

2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153476503) has the molecular formula C64H57N3O and a molecular weight of 888.20 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153476503
• Molecular Formula: C64H57N3O
• Molecular Weight: 888.20 g/mol
• Exact Mass: 887.48
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)cc1-c1ccccc1
• InChI: InChI=1S/C64H57N3O/c1-40(2)44-22-24-46(25-23-44)49-30-31-65-58(38-49)52-36-50(45-16-11-9-12-17-45)35-51(37-52)54-20-15-21-59-61(54)66-63(57-33-41(3)32-43(5)62(57)68)67(59)60-34-42(4)55(47-18-13-10-14-19-47)39-56(60)48-26-28-53(29-27-48)64(6,7)8/h9-40,68H,1-8H3/i4D3,40D
• InChIKey: UMKTYLXLHLJDSK-YENSTJFFSA-N
• XLogP: 17.14
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.20
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153476503) is 2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)c4)cccc32)c(-c2ccc(C(C)(C)C)cc2)cc1-c1ccccc1.

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

The InChIKey is UMKTYLXLHLJDSK-YENSTJFFSA-N. The full InChI is InChI=1S/C64H57N3O/c1-40(2)44-22-24-46(25-23-44)49-30-31-65-58(38-49)52-36-50(45-16-11-9-12-17-45)35-51(37-52)54-20-15-21-59-61(54)66-63(57-33-41(3)32-43(5)62(57)68)67(59)60-34-42(4)55(47-18-13-10-14-19-47)39-56(60)48-26-28-53(29-27-48)64(6,7)8/h9-40,68H,1-8H3/i4D3,40D.

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

2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 888.20 g/mol, XLogP of 17.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153476503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).