2,4-ditert-butyl-6-pyridin-2-ylphenol

C57H75N3O3 — CID 139118275

IUPAC2,4-ditert-butyl-6-pyridin-2-ylphenol
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/3C19H25NO/c3*1-18(2,3)13-11-14(16-9-7-8-10-20-16)17(21)15(12-13)19(4,5)6/h3*7-12,21H,1-6H3
InChIKeyPHMARFYAQOYIHN-UHFFFAOYSA-N
MW850.25 g/mol
LogP15.15
Rot. Bonds3

About 2,4-ditert-butyl-6-pyridin-2-ylphenol

2,4-ditert-butyl-6-pyridin-2-ylphenol (PubChem CID 139118275) has the molecular formula C57H75N3O3 and a molecular weight of 850.25 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-pyridin-2-ylphenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-pyridin-2-ylphenol
PubChem CID139118275
Molecular FormulaC57H75N3O3
Molecular Weight850.25 g/mol
Exact Mass849.58
IUPAC Name2,4-ditert-butyl-6-pyridin-2-ylphenol
SMILESCC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/3C19H25NO/c3*1-18(2,3)13-11-14(16-9-7-8-10-20-16)17(21)15(12-13)19(4,5)6/h3*7-12,21H,1-6H3
InChIKeyPHMARFYAQOYIHN-UHFFFAOYSA-N
XLogP15.15
TPSA99.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.25
LogP ≤ 515.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
2,6-Bis(tert-butyl)-4-(morpholin-4-yl-2-pyridylmethyl)phenol
CID 4016538
2,6-Di-tert-butyl-4-(2-(3-pyridinyl)ethenyl)phenol
CID 6439912
2,6-dimethyl-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135616214
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155528448
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyridin-2-ylphenol
CID 135971342
3-[6-(4-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091038
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
N'-hydroxy-3-[(E)-2-[2-(2-hydroxyphenyl)-4-pyridinyl]ethenyl]benzenecarboximidamide
CID 155522024

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-pyridin-2-ylphenol?
The IUPAC name of 2,4-ditert-butyl-6-pyridin-2-ylphenol (CID 139118275) is 2,4-ditert-butyl-6-pyridin-2-ylphenol.
What is the SMILES notation for 2,4-ditert-butyl-6-pyridin-2-ylphenol?
The canonical SMILES for 2,4-ditert-butyl-6-pyridin-2-ylphenol is CC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2ccccn2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-pyridin-2-ylphenol?
The InChIKey is PHMARFYAQOYIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H25NO/c3*1-18(2,3)13-11-14(16-9-7-8-10-20-16)17(21)15(12-13)19(4,5)6/h3*7-12,21H,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-pyridin-2-ylphenol?
2,4-ditert-butyl-6-pyridin-2-ylphenol has a molecular weight of 850.25 g/mol, XLogP of 15.15, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-pyridin-2-ylphenol is sourced from PubChem (CID 139118275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).