2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol

C66H69N3O — CID 176722887

IUPAC2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)c4)cccc32)cc1
InChIInChI=1S/C66H69N3O/c1-41(2)53-21-17-22-54(42(3)4)60(53)45-27-31-52(32-28-45)69-59-24-18-23-55(61(59)68-63(69)56-39-51(65(8,9)10)40-57(62(56)70)66(11,12)13)48-35-47(43-19-15-14-16-20-43)36-49(37-48)58-38-46(33-34-67-58)44-25-29-50(30-26-44)64(5,6)7/h14-42,70H,1-13H3/i5D3,6D3,7D3,41D,42D
InChIKeyPXFISEKAXPRXEV-AXEWEOAQSA-N
MW931.37 g/mol
LogP18.27
Rot. Bonds9

About 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol

2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol (PubChem CID 176722887) has the molecular formula C66H69N3O and a molecular weight of 931.37 g/mol. Its IUPAC name is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol
PubChem CID176722887
Molecular FormulaC66H69N3O
Molecular Weight931.37 g/mol
Exact Mass930.61
IUPAC Name2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol
SMILES[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)c4)cccc32)cc1
InChIInChI=1S/C66H69N3O/c1-41(2)53-21-17-22-54(42(3)4)60(53)45-27-31-52(32-28-45)69-59-24-18-23-55(61(59)68-63(69)56-39-51(65(8,9)10)40-57(62(56)70)66(11,12)13)48-35-47(43-19-15-14-16-20-43)36-49(37-48)58-38-46(33-34-67-58)44-25-29-50(30-26-44)64(5,6)7/h14-42,70H,1-13H3/i5D3,6D3,7D3,41D,42D
InChIKeyPXFISEKAXPRXEV-AXEWEOAQSA-N
XLogP18.27
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.37
LogP ≤ 518.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol with MolForge

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Related Compounds

2-[1-[3-(2-deuteriopropan-2-yl)-4-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[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153477363
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 176722955
2-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153480968
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-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153481866
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-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 153482741
2-[1-(3-tert-butyl-4-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[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153478810
2-[4-[3-tert-butyl-5-[4-(4-methylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-4-phenylphenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153480046
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butylphenyl)-3-(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]phenol
CID 163763400
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 153478518
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-2-(trideuteriomethyl)phenyl]-4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 153481760
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]benzimidazol-2-yl]-4,6-ditert-butylphenol;platinum
CID 176722956
2,4-ditert-butyl-6-[4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
CID 164701137

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol?
The IUPAC name of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol (CID 176722887) is 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5ccccc5)cc(-c5cc(-c6ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc6)ccn5)c4)cccc32)cc1.
What is the InChIKey of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol?
The InChIKey is PXFISEKAXPRXEV-AXEWEOAQSA-N. The full InChI is InChI=1S/C66H69N3O/c1-41(2)53-21-17-22-54(42(3)4)60(53)45-27-31-52(32-28-45)69-59-24-18-23-55(61(59)68-63(69)56-39-51(65(8,9)10)40-57(62(56)70)66(11,12)13)48-35-47(43-19-15-14-16-20-43)36-49(37-48)58-38-46(33-34-67-58)44-25-29-50(30-26-44)64(5,6)7/h14-42,70H,1-13H3/i5D3,6D3,7D3,41D,42D.
What are the key properties of 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol?
2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol has a molecular weight of 931.37 g/mol, XLogP of 18.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]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]-4,6-ditert-butylphenol is sourced from PubChem (CID 176722887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).