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

C59H55N3O — CID 163592100

IUPAC2-[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
SMILES[2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C59H55N3O/c1-37-18-27-53(50(31-37)42-21-25-48(26-22-42)59(7,8)9)62-54-17-13-16-49(55(54)61-57(62)51-32-38(2)30-39(3)56(51)63)45-33-44(40-14-11-10-12-15-40)34-46(35-45)52-36-43(28-29-60-52)41-19-23-47(24-20-41)58(4,5)6/h10-36,63H,1-9H3/i4D3,5D3,6D3
InChIKeyQMHAOEWEOOSWGU-ASMGOKTBSA-N
MW831.16 g/mol
LogP15.65
Rot. Bonds7

About 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

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 (PubChem CID 163592100) has the molecular formula C59H55N3O and a molecular weight of 831.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163592100
Molecular FormulaC59H55N3O
Molecular Weight831.16 g/mol
Exact Mass830.49
IUPAC Name2-[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
SMILES[2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C59H55N3O/c1-37-18-27-53(50(31-37)42-21-25-48(26-22-42)59(7,8)9)62-54-17-13-16-49(55(54)61-57(62)51-32-38(2)30-39(3)56(51)63)45-33-44(40-14-11-10-12-15-40)34-46(35-45)52-36-43(28-29-60-52)41-19-23-47(24-20-41)58(4,5)6/h10-36,63H,1-9H3/i4D3,5D3,6D3
InChIKeyQMHAOEWEOOSWGU-ASMGOKTBSA-N
XLogP15.65
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.16
LogP ≤ 515.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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-[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)-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-phenyl-2-pyridinyl)phenyl]-1-[2-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153482056
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
2,4-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
2,4-dimethyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153477552
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
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
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
4-tert-butyl-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-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-phenylphenyl]benzimidazol-2-yl]-6-methylphenol
CID 153476249
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C(c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4cccc5c4nc(-c4cc(C)cc(C)c4O)n5-c4ccc(C)cc4-c4ccc(C(C)(C)C)cc4)c3)c2)cc1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is QMHAOEWEOOSWGU-ASMGOKTBSA-N. The full InChI is InChI=1S/C59H55N3O/c1-37-18-27-53(50(31-37)42-21-25-48(26-22-42)59(7,8)9)62-54-17-13-16-49(55(54)61-57(62)51-32-38(2)30-39(3)56(51)63)45-33-44(40-14-11-10-12-15-40)34-46(35-45)52-36-43(28-29-60-52)41-19-23-47(24-20-41)58(4,5)6/h10-36,63H,1-9H3/i4D3,5D3,6D3.
What are the key properties of 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?
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 has a molecular weight of 831.16 g/mol, XLogP of 15.65, 7 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)-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 is sourced from PubChem (CID 163592100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).