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

C55H55N3O — CID 153480860

IUPAC2-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
SMILES[2H]C([2H])([2H])C(c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C55H55N3O/c1-35-28-45(51(59)46(29-35)55(8,9)10)52-57-50-43(22-17-23-49(50)58(52)48-25-24-41(53(2,3)4)34-44(48)37-20-15-12-16-21-37)39-30-40(32-42(31-39)54(5,6)7)47-33-38(26-27-56-47)36-18-13-11-14-19-36/h11-34,59H,1-10H3/i2D3,3D3,4D3
InChIKeyZYALUASNOGZYLN-WVZRYRIDSA-N
MW783.12 g/mol
LogP14.66
Rot. Bonds6

About 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

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 (PubChem CID 153480860) has the molecular formula C55H55N3O and a molecular weight of 783.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID153480860
Molecular FormulaC55H55N3O
Molecular Weight783.12 g/mol
Exact Mass782.49
IUPAC Name2-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
SMILES[2H]C([2H])([2H])C(c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C55H55N3O/c1-35-28-45(51(59)46(29-35)55(8,9)10)52-57-50-43(22-17-23-49(50)58(52)48-25-24-41(53(2,3)4)34-44(48)37-20-15-12-16-21-37)39-30-40(32-42(31-39)54(5,6)7)47-33-38(26-27-56-47)36-18-13-11-14-19-36/h11-34,59H,1-10H3/i2D3,3D3,4D3
InChIKeyZYALUASNOGZYLN-WVZRYRIDSA-N
XLogP14.66
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.12
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
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-tert-butyl-6-[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-methyl-2-phenylphenyl)benzimidazol-2-yl]-4-methylphenol
CID 163830837
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-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4-methylphenol
CID 153477215
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-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153478926
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-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
2-tert-butyl-4-methyl-6-[1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 153476575
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C(c1ccc(-n2c(-c3cc(C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is ZYALUASNOGZYLN-WVZRYRIDSA-N. The full InChI is InChI=1S/C55H55N3O/c1-35-28-45(51(59)46(29-35)55(8,9)10)52-57-50-43(22-17-23-49(50)58(52)48-25-24-41(53(2,3)4)34-44(48)37-20-15-12-16-21-37)39-30-40(32-42(31-39)54(5,6)7)47-33-38(26-27-56-47)36-18-13-11-14-19-36/h11-34,59H,1-10H3/i2D3,3D3,4D3.
What are the key properties of 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?
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 has a molecular weight of 783.12 g/mol, XLogP of 14.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153480860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).