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

C55H55N3O — CID 176593520

IUPAC2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
SMILES[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-47(33-38)40-30-39(31-42(32-40)54(5,6)7)43-18-15-21-49-50(43)57-52(44-19-14-20-46(51(44)59)55(8,9)10)58(49)48-27-26-41(53(2,3)4)34-45(48)37-16-12-11-13-17-37/h11-34,59H,1-10H3/i1D3,8D3,9D3,10D3
InChIKeyZTNKPNVGRMJYDI-KDVSSHTLSA-N
MW786.14 g/mol
LogP14.66
Rot. Bonds7

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

2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (PubChem CID 176593520) has the molecular formula C55H55N3O and a molecular weight of 786.14 g/mol. Its IUPAC name is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.

Molecular Properties

Compound Name2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
PubChem CID176593520
Molecular FormulaC55H55N3O
Molecular Weight786.14 g/mol
Exact Mass785.51
IUPAC Name2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
SMILES[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1
InChIInChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-47(33-38)40-30-39(31-42(32-40)54(5,6)7)43-18-15-21-49-50(43)57-52(44-19-14-20-46(51(44)59)55(8,9)10)58(49)48-27-26-41(53(2,3)4)34-45(48)37-16-12-11-13-17-37/h11-34,59H,1-10H3/i1D3,8D3,9D3,10D3
InChIKeyZTNKPNVGRMJYDI-KDVSSHTLSA-N
XLogP14.66
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.14
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol with MolForge

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Related Compounds

2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153477763
2-[4-[3-[4-[3,5-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-6-tert-butylphenol
CID 176593323
2,4-ditert-butyl-6-[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-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153477494
2,4-ditert-butyl-6-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153477868
2-tert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
CID 153480860
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153480064
2,4-ditert-butyl-6-[1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153477102
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-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153479027
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153476201
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153477257
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
2,4-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[1-[4-phenyl-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153479796

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
The IUPAC name of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol (CID 176593520) is 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol.
What is the SMILES notation for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
The canonical SMILES for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c4O)n5-c4ccc(C(C)(C)C)cc4-c4ccccc4)cc(C(C)(C)C)c3)c2)cc1.
What is the InChIKey of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
The InChIKey is ZTNKPNVGRMJYDI-KDVSSHTLSA-N. The full InChI is InChI=1S/C55H55N3O/c1-35-22-24-36(25-23-35)38-28-29-56-47(33-38)40-30-39(31-42(32-40)54(5,6)7)43-18-15-21-49-50(43)57-52(44-19-14-20-46(51(44)59)55(8,9)10)58(49)48-27-26-41(53(2,3)4)34-45(48)37-16-12-11-13-17-37/h11-34,59H,1-10H3/i1D3,8D3,9D3,10D3.
What are the key properties of 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol?
2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol has a molecular weight of 786.14 g/mol, XLogP of 14.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol is sourced from PubChem (CID 176593520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).