4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol

C48H64O4S2 — CID 78056285

IUPAC4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol
SMILESCc1cc(C)c(Oc2cc(C(C)(C)C)cc(CSC3CCCCCCC3SCc3cc(C(C)(C)C)cc(Oc4c(C)cc(C)cc4C)c3O)c2O)c(C)c1
InChIInChI=1S/C48H64O4S2/c1-29-19-31(3)45(32(4)20-29)51-39-25-37(47(7,8)9)23-35(43(39)49)27-53-41-17-15-13-14-16-18-42(41)54-28-36-24-38(48(10,11)12)26-40(44(36)50)52-46-33(5)21-30(2)22-34(46)6/h19-26,41-42,49-50H,13-18,27-28H2,1-12H3
InChIKeyGVGLKSFSKCSVKF-UHFFFAOYSA-N
MW769.17 g/mol
LogP14.39
Rot. Bonds10

About 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol

4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol (PubChem CID 78056285) has the molecular formula C48H64O4S2 and a molecular weight of 769.17 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol
PubChem CID78056285
Molecular FormulaC48H64O4S2
Molecular Weight769.17 g/mol
Exact Mass768.42
IUPAC Name4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol
SMILESCc1cc(C)c(Oc2cc(C(C)(C)C)cc(CSC3CCCCCCC3SCc3cc(C(C)(C)C)cc(Oc4c(C)cc(C)cc4C)c3O)c2O)c(C)c1
InChIInChI=1S/C48H64O4S2/c1-29-19-31(3)45(32(4)20-29)51-39-25-37(47(7,8)9)23-35(43(39)49)27-53-41-17-15-13-14-16-18-42(41)54-28-36-24-38(48(10,11)12)26-40(44(36)50)52-46-33(5)21-30(2)22-34(46)6/h19-26,41-42,49-50H,13-18,27-28H2,1-12H3
InChIKeyGVGLKSFSKCSVKF-UHFFFAOYSA-N
XLogP14.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.17
LogP ≤ 514.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol?
The IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol (CID 78056285) is 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol?
The canonical SMILES for 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol is Cc1cc(C)c(Oc2cc(C(C)(C)C)cc(CSC3CCCCCCC3SCc3cc(C(C)(C)C)cc(Oc4c(C)cc(C)cc4C)c3O)c2O)c(C)c1.
What is the InChIKey of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol?
The InChIKey is GVGLKSFSKCSVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64O4S2/c1-29-19-31(3)45(32(4)20-29)51-39-25-37(47(7,8)9)23-35(43(39)49)27-53-41-17-15-13-14-16-18-42(41)54-28-36-24-38(48(10,11)12)26-40(44(36)50)52-46-33(5)21-30(2)22-34(46)6/h19-26,41-42,49-50H,13-18,27-28H2,1-12H3.
What are the key properties of 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol?
4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol has a molecular weight of 769.17 g/mol, XLogP of 14.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-[[5-tert-butyl-2-hydroxy-3-(2,4,6-trimethylphenoxy)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,4,6-trimethylphenoxy)phenol is sourced from PubChem (CID 78056285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).