4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol

C49H68O3 — CID 141055802

IUPAC4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
SMILESCc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H68O3/c1-28-33(31-24-37(46(8,9)10)42(51)38(25-31)47(11,12)13)20-29(30-22-35(44(2,3)4)41(50)36(23-30)45(5,6)7)21-34(28)32-26-39(48(14,15)16)43(52)40(27-32)49(17,18)19/h20-27,50-52H,1-19H3
InChIKeyYBAYKIZUWWDYBJ-UHFFFAOYSA-N
MW705.08 g/mol
LogP13.90
Rot. Bonds3

About 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol

4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol (PubChem CID 141055802) has the molecular formula C49H68O3 and a molecular weight of 705.08 g/mol. Its IUPAC name is 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
PubChem CID141055802
Molecular FormulaC49H68O3
Molecular Weight705.08 g/mol
Exact Mass704.52
IUPAC Name4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol
SMILESCc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H68O3/c1-28-33(31-24-37(46(8,9)10)42(51)38(25-31)47(11,12)13)20-29(30-22-35(44(2,3)4)41(50)36(23-30)45(5,6)7)21-34(28)32-26-39(48(14,15)16)43(52)40(27-32)49(17,18)19/h20-27,50-52H,1-19H3
InChIKeyYBAYKIZUWWDYBJ-UHFFFAOYSA-N
XLogP13.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.08
LogP ≤ 513.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol with MolForge

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Related Compounds

benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
CID 2129750
4-(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-2,5-dimethylbenzene-1,3-diol
CID 142599441
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-(2,6-dimethylphenyl)phenol
CID 100914371
2-tert-butyl-6-[3-tert-butyl-2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-4-[4-(trifluoromethyl)phenyl]phenol
CID 135063895
CID 135046337
CID 135046337
4,6-ditert-butyl-2-(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)-3-methylphenol
CID 11236289

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol (CID 141055802) is 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol is Cc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1-c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol?
The InChIKey is YBAYKIZUWWDYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68O3/c1-28-33(31-24-37(46(8,9)10)42(51)38(25-31)47(11,12)13)20-29(30-22-35(44(2,3)4)41(50)36(23-30)45(5,6)7)21-34(28)32-26-39(48(14,15)16)43(52)40(27-32)49(17,18)19/h20-27,50-52H,1-19H3.
What are the key properties of 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol?
4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol has a molecular weight of 705.08 g/mol, XLogP of 13.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-methylphenyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 141055802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).