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

C69H66F3N5O — CID 166496351

IUPAC2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(-c5ccc(-c6cnc(C(F)(F)F)nc6)cc5C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C69H66F3N5O/c1-65(2,3)50-27-29-59(54(37-50)43-22-17-14-18-23-43)77-60-25-19-24-53(61(60)76-63(77)55-38-51(66(4,5)6)39-57(62(55)78)68(10,11)12)47-32-46(33-48(34-47)58-36-45(30-31-73-58)42-20-15-13-16-21-42)52-28-26-44(35-56(52)67(7,8)9)49-40-74-64(75-41-49)69(70,71)72/h13-41,78H,1-12H3
InChIKeyCQTYCIORFMJLOB-UHFFFAOYSA-N
MW1038.32 g/mol
LogP18.79
Rot. Bonds8

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

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 166496351) has the molecular formula C69H66F3N5O and a molecular weight of 1038.32 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
PubChem CID166496351
Molecular FormulaC69H66F3N5O
Molecular Weight1038.32 g/mol
Exact Mass1037.52
IUPAC Name2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(-c5ccc(-c6cnc(C(F)(F)F)nc6)cc5C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1
InChIInChI=1S/C69H66F3N5O/c1-65(2,3)50-27-29-59(54(37-50)43-22-17-14-18-23-43)77-60-25-19-24-53(61(60)76-63(77)55-38-51(66(4,5)6)39-57(62(55)78)68(10,11)12)47-32-46(33-48(34-47)58-36-45(30-31-73-58)42-20-15-13-16-21-42)52-28-26-44(35-56(52)67(7,8)9)49-40-74-64(75-41-49)69(70,71)72/h13-41,78H,1-12H3
InChIKeyCQTYCIORFMJLOB-UHFFFAOYSA-N
XLogP18.79
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.32
LogP ≤ 518.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]phenol
CID 168287758
2,6-Difluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168269366
2-Methyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168274980
2-Fluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168275450
2,6-Dimethyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168280997
4-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168281720
2-Hydroxy-5-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 168282182
3-Fluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168295195
2-Fluoro-5-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168278577
2-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168284340
4-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]-2-(trifluoromethyl)phenol
CID 168288168
4-(1-Phenyl-1h-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol
CID 136703238

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 166496351) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc(-c5cc(-c6ccccc6)ccn5)cc(-c5ccc(-c6cnc(C(F)(F)F)nc6)cc5C(C)(C)C)c4)cccc32)c(-c2ccccc2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
The InChIKey is CQTYCIORFMJLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66F3N5O/c1-65(2,3)50-27-29-59(54(37-50)43-22-17-14-18-23-43)77-60-25-19-24-53(61(60)76-63(77)55-38-51(66(4,5)6)39-57(62(55)78)68(10,11)12)47-32-46(33-48(34-47)58-36-45(30-31-73-58)42-20-15-13-16-21-42)52-28-26-44(35-56(52)67(7,8)9)49-40-74-64(75-41-49)69(70,71)72/h13-41,78H,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 1038.32 g/mol, XLogP of 18.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 166496351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).