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

C63H63N3O — CID 153481968

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

2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153481968) has the molecular formula C63H63N3O and a molecular weight of 890.29 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153481968
• Molecular Formula: C63H63N3O
• Molecular Weight: 890.29 g/mol
• Exact Mass: 889.57
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)cc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C63H63N3O/c1-39-31-41(3)59(67)54(32-39)60-65-58-51(46-34-47(36-50(35-46)63(10,11)12)55-37-45(29-30-64-55)42-21-25-48(26-22-42)61(4,5)6)19-16-20-56(58)66(60)57-33-40(2)52(38-53(57)43-17-14-13-15-18-43)44-23-27-49(28-24-44)62(7,8)9/h13-38,67H,1-12H3/i2D3,4D3,5D3,6D3
• InChIKey: OTJZPZWUNJQVCR-REBCXGSZSA-N
• XLogP: 16.95
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.29
LogP ≤ 5	16.95
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-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153481968) is 2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)cc1-c1ccc(C(C)(C)C)cc1.

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

The InChIKey is OTJZPZWUNJQVCR-REBCXGSZSA-N. The full InChI is InChI=1S/C63H63N3O/c1-39-31-41(3)59(67)54(32-39)60-65-58-51(46-34-47(36-50(35-46)63(10,11)12)55-37-45(29-30-64-55)42-21-25-48(26-22-42)61(4,5)6)19-16-20-56(58)66(60)57-33-40(2)52(38-53(57)43-17-14-13-15-18-43)44-23-27-49(28-24-44)62(7,8)9/h13-38,67H,1-12H3/i2D3,4D3,5D3,6D3.

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

2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 890.29 g/mol, XLogP of 16.95, 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-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153481968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).