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

C49H43N3O — CID 153482056

IUPAC2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILES[2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C49H43N3O/c1-31-20-21-44(41(25-31)35-16-11-8-12-17-35)52-45-19-13-18-40(46(45)51-48(52)42-26-32(2)24-33(3)47(42)53)37-27-38(29-39(28-37)49(4,5)6)43-30-36(22-23-50-43)34-14-9-7-10-15-34/h7-30,53H,1-6H3/i1D3
InChIKeyLBQUZPNNDXXZLC-FIBGUPNXSA-N
MW692.92 g/mol
LogP12.68
Rot. Bonds7

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

2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol (PubChem CID 153482056) has the molecular formula C49H43N3O and a molecular weight of 692.92 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
PubChem CID153482056
Molecular FormulaC49H43N3O
Molecular Weight692.92 g/mol
Exact Mass692.36
IUPAC Name2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
SMILES[2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C49H43N3O/c1-31-20-21-44(41(25-31)35-16-11-8-12-17-35)52-45-19-13-18-40(46(45)51-48(52)42-26-32(2)24-33(3)47(42)53)37-27-38(29-39(28-37)49(4,5)6)43-30-36(22-23-50-43)34-14-9-7-10-15-34/h7-30,53H,1-6H3/i1D3
InChIKeyLBQUZPNNDXXZLC-FIBGUPNXSA-N
XLogP12.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.92
LogP ≤ 512.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153478270
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476241
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)-5-methyl-4-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 163853281
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-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 167331881
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-tert-butyl-4-phenylphenyl)-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476664
2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153482381
4-tert-butyl-2-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
CID 163783547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The IUPAC name of 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) is 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is [2H]C([2H])([2H])c1ccc(-n2c(-c3cc(C)cc(C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
The InChIKey is LBQUZPNNDXXZLC-FIBGUPNXSA-N. The full InChI is InChI=1S/C49H43N3O/c1-31-20-21-44(41(25-31)35-16-11-8-12-17-35)52-45-19-13-18-40(46(45)51-48(52)42-26-32(2)24-33(3)47(42)53)37-27-38(29-39(28-37)49(4,5)6)43-30-36(22-23-50-43)34-14-9-7-10-15-34/h7-30,53H,1-6H3/i1D3.
What are the key properties of 2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol?
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol has a molecular weight of 692.92 g/mol, XLogP of 12.68, 7 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-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 153482056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).