2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C59H63N3O — CID 153477385

IUPAC2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc(-c2ccccc2)c1C([2H])([2H])[2H]
InChIInChI=1S/C59H63N3O/c1-36(2)39-22-24-40(25-23-39)42-26-27-60-52(32-42)44-29-43(30-45(31-44)57(5,6)7)48-20-17-21-53-54(48)61-56(50-33-46(58(8,9)10)34-51(55(50)63)59(11,12)13)62(53)47-28-37(3)38(4)49(35-47)41-18-15-14-16-19-41/h14-36,63H,1-13H3/i3D3,4D3,36D
InChIKeyAUAYMLCKEUZMGJ-GHASAQBRSA-N
MW837.22 g/mol
LogP16.09
Rot. Bonds9

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153477385) has the molecular formula C59H63N3O and a molecular weight of 837.22 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID153477385
Molecular FormulaC59H63N3O
Molecular Weight837.22 g/mol
Exact Mass836.54
IUPAC Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
SMILES[2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc(-c2ccccc2)c1C([2H])([2H])[2H]
InChIInChI=1S/C59H63N3O/c1-36(2)39-22-24-40(25-23-39)42-26-27-60-52(32-42)44-29-43(30-45(31-44)57(5,6)7)48-20-17-21-53-54(48)61-56(50-33-46(58(8,9)10)34-51(55(50)63)59(11,12)13)62(53)47-28-37(3)38(4)49(35-47)41-18-15-14-16-19-41/h14-36,63H,1-13H3/i3D3,4D3,36D
InChIKeyAUAYMLCKEUZMGJ-GHASAQBRSA-N
XLogP16.09
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.22
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol with MolForge

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Related Compounds

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 167332531
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153477110
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 153478260
2-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153481042
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153480122
4-tert-butyl-2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)phenol
CID 163981929
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2,5-diphenylphenyl)benzimidazol-2-yl]phenol
CID 153479539
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-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153480012
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(4-methyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153477662
2,4-ditert-butyl-6-[4-[3-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-[4-[3-(2-deuteriopropan-2-yl)-5-propan-2-ylphenyl]-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
CID 153481862
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-tert-butyl-6-phenylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenol
CID 153479499

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153477385) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]C([2H])([2H])c1cc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccc(C([2H])(C)C)cc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc(-c2ccccc2)c1C([2H])([2H])[2H].
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is AUAYMLCKEUZMGJ-GHASAQBRSA-N. The full InChI is InChI=1S/C59H63N3O/c1-36(2)39-22-24-40(25-23-39)42-26-27-60-52(32-42)44-29-43(30-45(31-44)57(5,6)7)48-20-17-21-53-54(48)61-56(50-33-46(58(8,9)10)34-51(55(50)63)59(11,12)13)62(53)47-28-37(3)38(4)49(35-47)41-18-15-14-16-19-41/h14-36,63H,1-13H3/i3D3,4D3,36D.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 837.22 g/mol, XLogP of 16.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-4,5-bis(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153477385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).