4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol

C36H50O3 — CID 142599441

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol
SMILESCc1c(O)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O
InChIInChI=1S/C36H50O3/c1-20-28(22-15-24(33(3,4)5)19-25(16-22)34(6,7)8)30(37)21(2)31(38)29(20)23-17-26(35(9,10)11)32(39)27(18-23)36(12,13)14/h15-19,37-39H,1-14H3
InChIKeyWZXXHIFNEKACOD-UHFFFAOYSA-N
MW530.79 g/mol
LogP9.94
Rot. Bonds2

About 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol

4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol (PubChem CID 142599441) has the molecular formula C36H50O3 and a molecular weight of 530.79 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol
PubChem CID142599441
Molecular FormulaC36H50O3
Molecular Weight530.79 g/mol
Exact Mass530.38
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol
SMILESCc1c(O)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O
InChIInChI=1S/C36H50O3/c1-20-28(22-15-24(33(3,4)5)19-25(16-22)34(6,7)8)30(37)21(2)31(38)29(20)23-17-26(35(9,10)11)32(39)27(18-23)36(12,13)14/h15-19,37-39H,1-14H3
InChIKeyWZXXHIFNEKACOD-UHFFFAOYSA-N
XLogP9.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol with MolForge

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Related Compounds

2,6-ditert-butyl-4-(2,6-dimethylphenyl)phenol
CID 100914371
CID 135046337
CID 135046337
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
CID 141055802
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-triazole-3-thione
CID 135786537
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
2-tert-butyl-6-[3-tert-butyl-2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-[4-(trifluoromethyl)phenyl]phenol
CID 135063895

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol (CID 142599441) is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol is Cc1c(O)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1O.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol?
The InChIKey is WZXXHIFNEKACOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O3/c1-20-28(22-15-24(33(3,4)5)19-25(16-22)34(6,7)8)30(37)21(2)31(38)29(20)23-17-26(35(9,10)11)32(39)27(18-23)36(12,13)14/h15-19,37-39H,1-14H3.
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol?
4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol has a molecular weight of 530.79 g/mol, XLogP of 9.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol is sourced from PubChem (CID 142599441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).