2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol

C48H66O4S — CID 87580060

IUPAC2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol
SMILESCCOc1c(-c2c(C)cc(Sc3cc(C)c(-c4cc(C)cc(C(C)(C)C)c4OCC)c(C(C)(C)C)c3O)c(O)c2C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C48H66O4S/c1-19-51-43-31(21-27(3)23-33(43)45(7,8)9)37-29(5)25-35(41(49)39(37)47(13,14)15)53-36-26-30(6)38(40(42(36)50)48(16,17)18)32-22-28(4)24-34(46(10,11)12)44(32)52-20-2/h21-26,49-50H,19-20H2,1-18H3
InChIKeyFCSYAFHBJZSAGC-UHFFFAOYSA-N
MW739.12 g/mol
LogP13.80
Rot. Bonds8

About 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol

2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol (PubChem CID 87580060) has the molecular formula C48H66O4S and a molecular weight of 739.12 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol
PubChem CID87580060
Molecular FormulaC48H66O4S
Molecular Weight739.12 g/mol
Exact Mass738.47
IUPAC Name2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol
SMILESCCOc1c(-c2c(C)cc(Sc3cc(C)c(-c4cc(C)cc(C(C)(C)C)c4OCC)c(C(C)(C)C)c3O)c(O)c2C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/C48H66O4S/c1-19-51-43-31(21-27(3)23-33(43)45(7,8)9)37-29(5)25-35(41(49)39(37)47(13,14)15)53-36-26-30(6)38(40(42(36)50)48(16,17)18)32-22-28(4)24-34(46(10,11)12)44(32)52-20-2/h21-26,49-50H,19-20H2,1-18H3
InChIKeyFCSYAFHBJZSAGC-UHFFFAOYSA-N
XLogP13.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.12
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol with MolForge

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Related Compounds

2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;sulfane
CID 174925209
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
2-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4,6-dimethylphenol
CID 59187830
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;titanium;dihydrochloride
CID 173203929
5-(3-tert-butyl-2-ethoxy-5-methylphenyl)hexan-2-amine
CID 83943077
3-(3-tert-butyl-2-ethoxy-5-methylphenyl)butane-1-thiol
CID 83943023
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)prop-2-en-1-one
CID 83959288
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-3-ethyl-4-methylphenyl] prop-2-enoate
CID 118209116
2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenol;dichlorotitanium
CID 85407072
[2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylphenyl)sulfanyl-4-methylphenyl] prop-2-enoate
CID 88524373
2-[2-(3-tert-butyl-2-ethoxy-5-methylphenyl)propyl]propane-1,3-diamine
CID 83943036
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol (CID 87580060) is 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol is CCOc1c(-c2c(C)cc(Sc3cc(C)c(-c4cc(C)cc(C(C)(C)C)c4OCC)c(C(C)(C)C)c3O)c(O)c2C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol?
The InChIKey is FCSYAFHBJZSAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66O4S/c1-19-51-43-31(21-27(3)23-33(43)45(7,8)9)37-29(5)25-35(41(49)39(37)47(13,14)15)53-36-26-30(6)38(40(42(36)50)48(16,17)18)32-22-28(4)24-34(46(10,11)12)44(32)52-20-2/h21-26,49-50H,19-20H2,1-18H3.
What are the key properties of 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol?
2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol has a molecular weight of 739.12 g/mol, XLogP of 13.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-tert-butyl-4-(3-tert-butyl-2-ethoxy-5-methylphenyl)-2-hydroxy-5-methylphenyl]sulfanyl-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)-4-methylphenol is sourced from PubChem (CID 87580060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).