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

C71H63N3O — CID 167332398

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

2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 167332398) has the molecular formula C71H63N3O and a molecular weight of 977.32 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• PubChem CID: 167332398
• Molecular Formula: C71H63N3O
• Molecular Weight: 977.32 g/mol
• Exact Mass: 976.52
• IUPAC Name: 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
• SMILES: [2H]C([2H])([2H])c1cc(-c2ccc(C(C)(C)C)cc2)c(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc32)cc1-c1ccccc1
• InChI: InChI=1S/C71H63N3O/c1-45(2)55-41-61(46(3)4)69(75)64(42-55)70-73-68-60(25-18-26-66(68)74(70)67-44-62(52-23-16-11-17-24-52)47(5)37-63(67)53-31-33-59(34-32-53)71(6,7)8)57-38-56(49-21-14-10-15-22-49)39-58(40-57)65-43-54(35-36-72-65)51-29-27-50(28-30-51)48-19-12-9-13-20-48/h9-46,75H,1-8H3/i5D3
• InChIKey: VZSJBVDFLJWDNE-VPYROQPTSA-N
• XLogP: 19.31
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.32
LogP ≤ 5	19.31
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)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol?

The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 167332398) is 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol.

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

The canonical SMILES for 2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is [2H]C([2H])([2H])c1cc(-c2ccc(C(C)(C)C)cc2)c(-n2c(-c3cc(C(C)C)cc(C(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc32)cc1-c1ccccc1.

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

The InChIKey is VZSJBVDFLJWDNE-VPYROQPTSA-N. The full InChI is InChI=1S/C71H63N3O/c1-45(2)55-41-61(46(3)4)69(75)64(42-55)70-73-68-60(25-18-26-66(68)74(70)67-44-62(52-23-16-11-17-24-52)47(5)37-63(67)53-31-33-59(34-32-53)71(6,7)8)57-38-56(49-21-14-10-15-22-49)39-58(40-57)65-43-54(35-36-72-65)51-29-27-50(28-30-51)48-19-12-9-13-20-48/h9-46,75H,1-8H3/i5D3.

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

2-[1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 977.32 g/mol, XLogP of 19.31, 12 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)-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 167332398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).