2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol

C42H54O2S — CID 58276202

IUPAC2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol
SMILESCC(C)(C)c1cc(Cc2ccc(Sc3ccccc3)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H54O2S/c1-39(2,3)32-23-28(24-33(37(32)43)40(4,5)6)20-27-18-19-36(45-31-16-14-13-15-17-31)30(21-27)22-29-25-34(41(7,8)9)38(44)35(26-29)42(10,11)12/h13-19,21,23-26,43-44H,20,22H2,1-12H3
InChIKeyWPFMRVQEBKFSOG-UHFFFAOYSA-N
MW622.96 g/mol
LogP11.62
Rot. Bonds6

About 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol

2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol (PubChem CID 58276202) has the molecular formula C42H54O2S and a molecular weight of 622.96 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol
PubChem CID58276202
Molecular FormulaC42H54O2S
Molecular Weight622.96 g/mol
Exact Mass622.38
IUPAC Name2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol
SMILESCC(C)(C)c1cc(Cc2ccc(Sc3ccccc3)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H54O2S/c1-39(2,3)32-23-28(24-33(37(32)43)40(4,5)6)20-27-18-19-36(45-31-16-14-13-15-17-31)30(21-27)22-29-25-34(41(7,8)9)38(44)35(26-29)42(10,11)12/h13-19,21,23-26,43-44H,20,22H2,1-12H3
InChIKeyWPFMRVQEBKFSOG-UHFFFAOYSA-N
XLogP11.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.96
LogP ≤ 511.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol with MolForge

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Related Compounds

4-[[4-[2,4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]-2,6-ditert-butylphenol
CID 87990128
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
2,6-ditert-butyl-4-[[2-(dimethylamino)phenyl]methyl]phenol
CID 10640840
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
4-benzyl-2-[1-(5-benzyl-3-tert-butyl-2-hydroxyphenyl)butyl]-6-tert-butylphenol
CID 71368019
2-carboxy-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenolate
CID 54720840
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
2-benzyl-4,5-ditert-butylphenol
CID 21430785
3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
CID 56992584
2,6-ditert-butyl-4-(3-phenylprop-2-enyl)phenol
CID 54063316

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol (CID 58276202) is 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol is CC(C)(C)c1cc(Cc2ccc(Sc3ccccc3)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol?
The InChIKey is WPFMRVQEBKFSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O2S/c1-39(2,3)32-23-28(24-33(37(32)43)40(4,5)6)20-27-18-19-36(45-31-16-14-13-15-17-31)30(21-27)22-29-25-34(41(7,8)9)38(44)35(26-29)42(10,11)12/h13-19,21,23-26,43-44H,20,22H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol?
2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol has a molecular weight of 622.96 g/mol, XLogP of 11.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol is sourced from PubChem (CID 58276202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).