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

C63H63N3O — CID 153477040

IUPAC2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1
InChIInChI=1S/C63H63N3O/c1-40(2)50-38-52(43-26-19-14-20-27-43)57(39-51(50)42-24-17-13-18-25-42)66-56-29-21-28-49(58(56)65-60(66)53-36-48(62(6,7)8)37-54(59(53)67)63(9,10)11)45-32-46(34-47(33-45)61(3,4)5)55-35-44(30-31-64-55)41-22-15-12-16-23-41/h12-40,67H,1-11H3/i40D
InChIKeyFQLOXEIFMGRCGI-DAHCPWDWSA-N
MW879.22 g/mol
LogP17.14
Rot. Bonds8

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

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol (PubChem CID 153477040) has the molecular formula C63H63N3O and a molecular weight of 879.22 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
PubChem CID153477040
Molecular FormulaC63H63N3O
Molecular Weight879.22 g/mol
Exact Mass878.50
IUPAC Name2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
SMILES[2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1
InChIInChI=1S/C63H63N3O/c1-40(2)50-38-52(43-26-19-14-20-27-43)57(39-51(50)42-24-17-13-18-25-42)66-56-29-21-28-49(58(56)65-60(66)53-36-48(62(6,7)8)37-54(59(53)67)63(9,10)11)45-32-46(34-47(33-45)61(3,4)5)55-35-44(30-31-64-55)41-22-15-12-16-23-41/h12-40,67H,1-11H3/i40D
InChIKeyFQLOXEIFMGRCGI-DAHCPWDWSA-N
XLogP17.14
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.22
LogP ≤ 517.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-tert-butylphenyl)-2-pyridinyl]phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol
CID 153481232
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
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-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153477910
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-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
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-[1-(4-tert-butyl-2,5-diphenylphenyl)-4-[3-[4-(4-tert-butylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]phenol
CID 164701655
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221
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
2,4-ditert-butyl-6-[1-[2-(4-tert-butylphenyl)-5-methyl-4-phenylphenyl]-4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 163981151
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[4-(2-methylbutan-2-yl)-2-phenylphenyl]benzimidazol-2-yl]phenol
CID 153478380

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol (CID 153477040) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol is [2H]C(C)(C)c1cc(-c2ccccc2)c(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(C(C)(C)C)c4)cccc32)cc1-c1ccccc1.
What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol?
The InChIKey is FQLOXEIFMGRCGI-DAHCPWDWSA-N. The full InChI is InChI=1S/C63H63N3O/c1-40(2)50-38-52(43-26-19-14-20-27-43)57(39-51(50)42-24-17-13-18-25-42)66-56-29-21-28-49(58(56)65-60(66)53-36-48(62(6,7)8)37-54(59(53)67)63(9,10)11)45-32-46(34-47(33-45)61(3,4)5)55-35-44(30-31-64-55)41-22-15-12-16-23-41/h12-40,67H,1-11H3/i40D.
What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol has a molecular weight of 879.22 g/mol, XLogP of 17.14, 8 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-phenyl-2-pyridinyl)phenyl]-1-[4-(2-deuteriopropan-2-yl)-2,5-diphenylphenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153477040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).