4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol

C41H52O3 — CID 87564330

IUPAC4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol
SMILESCc1c(Cc2ccc(O)c(C(C)(C)C)c2)cc(Cc2ccc(O)c(C(C)(C)C)c2)c(C)c1Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C41H52O3/c1-25-30(18-27-12-15-36(42)33(21-27)39(3,4)5)24-31(19-28-13-16-37(43)34(22-28)40(6,7)8)26(2)32(25)20-29-14-17-38(44)35(23-29)41(9,10)11/h12-17,21-24,42-44H,18-20H2,1-11H3
InChIKeySSVKOQMZYILONK-UHFFFAOYSA-N
MW592.86 g/mol
LogP10.09
Rot. Bonds6

About 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol

4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol (PubChem CID 87564330) has the molecular formula C41H52O3 and a molecular weight of 592.86 g/mol. Its IUPAC name is 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol.

Molecular Properties

Compound Name4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol
PubChem CID87564330
Molecular FormulaC41H52O3
Molecular Weight592.86 g/mol
Exact Mass592.39
IUPAC Name4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol
SMILESCc1c(Cc2ccc(O)c(C(C)(C)C)c2)cc(Cc2ccc(O)c(C(C)(C)C)c2)c(C)c1Cc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C41H52O3/c1-25-30(18-27-12-15-36(42)33(21-27)39(3,4)5)24-31(19-28-13-16-37(43)34(22-28)40(6,7)8)26(2)32(25)20-29-14-17-38(44)35(23-29)41(9,10)11/h12-17,21-24,42-44H,18-20H2,1-11H3
InChIKeySSVKOQMZYILONK-UHFFFAOYSA-N
XLogP10.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3,5-bis[(4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butylphenol
CID 152642157
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
4-(2-aminoethyl)-2-tert-butylphenol
CID 82263790
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2-tert-butyl-4-pentylphenol
CID 19933254
benzyl-[(3-tert-butyl-4-hydroxyphenyl)methyl]-methylsulfanium
CID 157447963
4-tert-butyl-2-[(3-tert-butyl-6-hydroxy-2-methylphenyl)methyl]-3-methylphenol
CID 141209044
4-[[4-hydroxy-3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2,5-dimethylphenyl]methyl]-2-[(4-hydroxy-3-methylphenyl)methyl]-3,6-dimethylphenol
CID 58205477
4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol
CID 139646404
2-tert-butyl-4-(phosphorosooxymethyl)phenol
CID 175331507

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol?
The IUPAC name of 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol (CID 87564330) is 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol.
What is the SMILES notation for 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol?
The canonical SMILES for 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol is Cc1c(Cc2ccc(O)c(C(C)(C)C)c2)cc(Cc2ccc(O)c(C(C)(C)C)c2)c(C)c1Cc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol?
The InChIKey is SSVKOQMZYILONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O3/c1-25-30(18-27-12-15-36(42)33(21-27)39(3,4)5)24-31(19-28-13-16-37(43)34(22-28)40(6,7)8)26(2)32(25)20-29-14-17-38(44)35(23-29)41(9,10)11/h12-17,21-24,42-44H,18-20H2,1-11H3.
What are the key properties of 4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol?
4-[[3,5-bis[(3-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol has a molecular weight of 592.86 g/mol, XLogP of 10.09, 6 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-tert-butyl-4-hydroxyphenyl)methyl]-2,4-dimethylphenyl]methyl]-2-tert-butylphenol is sourced from PubChem (CID 87564330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).