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

C62H53N3O — CID 163853281

IUPAC2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILES[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(C)c(-c5ccccc5)cc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1
InChIInChI=1S/C62H53N3O/c1-39-21-23-44(24-22-39)47-29-30-63-56(37-47)50-35-48(43-15-10-8-11-16-43)34-49(36-50)52-19-14-20-57-59(52)64-61(55-32-40(2)31-42(4)60(55)66)65(57)58-33-41(3)53(45-17-12-9-13-18-45)38-54(58)46-25-27-51(28-26-46)62(5,6)7/h8-38,66H,1-7H3/i1D3
InChIKeyAVZXPFAYTIPHMK-FIBGUPNXSA-N
MW859.14 g/mol
LogP16.33
Rot. Bonds9

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

2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 163853281) has the molecular formula C62H53N3O and a molecular weight of 859.14 g/mol. Its IUPAC name is 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
PubChem CID163853281
Molecular FormulaC62H53N3O
Molecular Weight859.14 g/mol
Exact Mass858.44
IUPAC Name2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILES[2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(C)c(-c5ccccc5)cc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1
InChIInChI=1S/C62H53N3O/c1-39-21-23-44(24-22-39)47-29-30-63-56(37-47)50-35-48(43-15-10-8-11-16-43)34-49(36-50)52-19-14-20-57-59(52)64-61(55-32-40(2)31-42(4)60(55)66)65(57)58-33-41(3)53(45-17-12-9-13-18-45)38-54(58)46-25-27-51(28-26-46)62(5,6)7/h8-38,66H,1-7H3/i1D3
InChIKeyAVZXPFAYTIPHMK-FIBGUPNXSA-N
XLogP16.33
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.14
LogP ≤ 516.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol with MolForge

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Related Compounds

2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163953945
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-[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-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476503
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153482056
2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153477634
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-4-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153482508
2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479075
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-[2-(4-tert-butylphenyl)-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481634
2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479459
2-[1-[4-(4-tert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-dimethylphenol;platinum
CID 153479402
2,4-dimethyl-6-[4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 153476952

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The IUPAC name of 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (CID 163853281) is 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4cc(C)c(-c5ccccc5)cc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1.
What is the InChIKey of 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is AVZXPFAYTIPHMK-FIBGUPNXSA-N. The full InChI is InChI=1S/C62H53N3O/c1-39-21-23-44(24-22-39)47-29-30-63-56(37-47)50-35-48(43-15-10-8-11-16-43)34-49(36-50)52-19-14-20-57-59(52)64-61(55-32-40(2)31-42(4)60(55)66)65(57)58-33-41(3)53(45-17-12-9-13-18-45)38-54(58)46-25-27-51(28-26-46)62(5,6)7/h8-38,66H,1-7H3/i1D3.
What are the key properties of 2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
2-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 859.14 g/mol, XLogP of 16.33, 9 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-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 163853281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).