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

C63H63N3O — CID 153481338

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

2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153481338) has the molecular formula C63H63N3O and a molecular weight of 894.31 g/mol. Its IUPAC name is 2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 153481338
• Molecular Formula: C63H63N3O
• Molecular Weight: 894.31 g/mol
• Exact Mass: 893.60
• IUPAC Name: 2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
• SMILES: [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3C([2H])([2H])[2H])c2)c1
• InChI: InChI=1S/C63H63N3O/c1-39-29-41(3)59(67)54(30-39)60-65-58-53(19-16-20-57(58)66(60)56-26-23-44(31-40(56)2)47-35-51(62(7,8)9)38-52(36-47)63(10,11)12)48-32-46(42-17-14-13-15-18-42)33-49(34-48)55-37-45(27-28-64-55)43-21-24-50(25-22-43)61(4,5)6/h13-38,67H,1-12H3/i2D3,4D3,5D3,6D3,21D,22D,24D,25D
• InChIKey: DBGRARWNSRQSKB-MHYHVJJJSA-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	894.31
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153481338) is 2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]c1c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c([2H])c([2H])c1-c1ccnc(-c2cc(-c3ccccc3)cc(-c3cccc4c3nc(-c3cc(C)cc(C)c3O)n4-c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3C([2H])([2H])[2H])c2)c1.

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

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

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

2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 894.31 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-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153481338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).