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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol

C56H57N3O — CID 153480780

IUPAC2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILES[2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(-c5ccccc5)c(CC(C)C)c4)cc(C(C)(C)C)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C56H57N3O/c1-35(2)27-41-33-46(23-24-47(41)39-15-12-11-13-16-39)59-51-18-14-17-48(52(51)58-54(59)49-29-36(3)28-37(4)53(49)60)42-30-43(32-45(31-42)56(8,9)10)50-34-40(25-26-57-50)38-19-21-44(22-20-38)55(5,6)7/h11-26,28-35,60H,27H2,1-10H3/i5D3,6D3,7D3
InChIKeyLJUSHALMKMLIQK-SUJHKIPASA-N
MW797.15 g/mol
LogP14.87
Rot. Bonds8

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-[3-(2-methylpropyl)-4-phenylphenyl]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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153480780) has the molecular formula C56H57N3O and a molecular weight of 797.15 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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
PubChem CID153480780
Molecular FormulaC56H57N3O
Molecular Weight797.15 g/mol
Exact Mass796.51
IUPAC Name2-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILES[2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(-c5ccccc5)c(CC(C)C)c4)cc(C(C)(C)C)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C56H57N3O/c1-35(2)27-41-33-46(23-24-47(41)39-15-12-11-13-16-39)59-51-18-14-17-48(52(51)58-54(59)49-29-36(3)28-37(4)53(49)60)42-30-43(32-45(31-42)56(8,9)10)50-34-40(25-26-57-50)38-19-21-44(22-20-38)55(5,6)7/h11-26,28-35,60H,27H2,1-10H3/i5D3,6D3,7D3
InChIKeyLJUSHALMKMLIQK-SUJHKIPASA-N
XLogP14.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.15
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol with MolForge

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Related Compounds

2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
CID 167356021
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153481802
2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481254
2-[4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]phenol
CID 153482626
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol;platinum
CID 153481387
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
2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-(3-methyl-5-phenylphenyl)benzimidazol-2-yl]-4,6-dimethylphenol
CID 163761780
2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163592100
2-[1-[4-(2-tert-butylphenyl)phenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476141
2-[1-(3-tert-butyl-5-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153478886
2-[4-[3-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479397
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-phenyl-3-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 167332576

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-[3-(2-methylpropyl)-4-phenylphenyl]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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 153480780) 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-[3-(2-methylpropyl)-4-phenylphenyl]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-[3-(2-methylpropyl)-4-phenylphenyl]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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(-c5ccccc5)c(CC(C)C)c4)cc(C(C)(C)C)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is LJUSHALMKMLIQK-SUJHKIPASA-N. The full InChI is InChI=1S/C56H57N3O/c1-35(2)27-41-33-46(23-24-47(41)39-15-12-11-13-16-39)59-51-18-14-17-48(52(51)58-54(59)49-29-36(3)28-37(4)53(49)60)42-30-43(32-45(31-42)56(8,9)10)50-34-40(25-26-57-50)38-19-21-44(22-20-38)55(5,6)7/h11-26,28-35,60H,27H2,1-10H3/i5D3,6D3,7D3.
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-[3-(2-methylpropyl)-4-phenylphenyl]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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 797.15 g/mol, XLogP of 14.87, 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-[3-(2-methylpropyl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153480780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).