2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol

C67H63N3O — CID 153481412

IUPAC2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc3n2-c2ccc(C(C)(C)C(C)(C)C)cc2-c2ccccc2)c(O)c(C([2H])(C)C)c1
InChIInChI=1S/C67H63N3O/c1-43(2)51-39-57(44(3)4)64(71)59(40-51)65-69-63-56(26-19-27-62(63)70(65)61-33-32-55(67(8,9)66(5,6)7)42-58(61)49-24-17-12-18-25-49)53-36-52(46-22-15-11-16-23-46)37-54(38-53)60-41-50(34-35-68-60)48-30-28-47(29-31-48)45-20-13-10-14-21-45/h10-44,71H,1-9H3/i43D,44D
InChIKeyFRFSORWRJZXTSO-FMZUIYFCSA-N
MW928.27 g/mol
LogP18.37
Rot. Bonds11

About 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol

2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153481412) has the molecular formula C67H63N3O and a molecular weight of 928.27 g/mol. Its IUPAC name is 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
PubChem CID153481412
Molecular FormulaC67H63N3O
Molecular Weight928.27 g/mol
Exact Mass927.51
IUPAC Name2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc3n2-c2ccc(C(C)(C)C(C)(C)C)cc2-c2ccccc2)c(O)c(C([2H])(C)C)c1
InChIInChI=1S/C67H63N3O/c1-43(2)51-39-57(44(3)4)64(71)59(40-51)65-69-63-56(26-19-27-62(63)70(65)61-33-32-55(67(8,9)66(5,6)7)42-58(61)49-24-17-12-18-25-49)53-36-52(46-22-15-11-16-23-46)37-54(38-53)60-41-50(34-35-68-60)48-30-28-47(29-31-48)45-20-13-10-14-21-45/h10-44,71H,1-9H3/i43D,44D
InChIKeyFRFSORWRJZXTSO-FMZUIYFCSA-N
XLogP18.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.27
LogP ≤ 518.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[4-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 167332153
2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153480336
2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-bis(2-deuteriopropan-2-yl)phenol
CID 163525581
2-[1-[4-(4-tert-butylphenyl)-5-methyl-2-phenylphenyl]-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-bis(2-deuteriopropan-2-yl)phenol
CID 163844606
4-tert-butyl-2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-6-methylphenol
CID 153476712
2-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153477145
2-[4-[3-[4-[3,5-bis(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4-tert-butylphenol
CID 176593383
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-[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-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-phenylphenyl]-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-di(propan-2-yl)phenol
CID 153478963
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153479407
2-[1-[4-(2-deuteriopropan-2-yl)-2-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153478282

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol (CID 153481412) is 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol is [2H]C(C)(C)c1cc(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)c4)cccc3n2-c2ccc(C(C)(C)C(C)(C)C)cc2-c2ccccc2)c(O)c(C([2H])(C)C)c1.
What is the InChIKey of 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is FRFSORWRJZXTSO-FMZUIYFCSA-N. The full InChI is InChI=1S/C67H63N3O/c1-43(2)51-39-57(44(3)4)64(71)59(40-51)65-69-63-56(26-19-27-62(63)70(65)61-33-32-55(67(8,9)66(5,6)7)42-58(61)49-24-17-12-18-25-49)53-36-52(46-22-15-11-16-23-46)37-54(38-53)60-41-50(34-35-68-60)48-30-28-47(29-31-48)45-20-13-10-14-21-45/h10-44,71H,1-9H3/i43D,44D.
What are the key properties of 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol?
2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 928.27 g/mol, XLogP of 18.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-deuteriopropan-2-yl)-6-[4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-phenyl-4-(2,3,3-trimethylbutan-2-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153481412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).