4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol

C46H60O4S2 — CID 90442375

IUPAC4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol
SMILESCc1cccc(C)c1Oc1cc(C(C)(C)C)cc(CSC2CCCCCCC2SCc2cc(C(C)(C)C)cc(Oc3c(C)cccc3C)c2O)c1O
InChIInChI=1S/C46H60O4S2/c1-29-17-15-18-30(2)43(29)49-37-25-35(45(5,6)7)23-33(41(37)47)27-51-39-21-13-11-12-14-22-40(39)52-28-34-24-36(46(8,9)10)26-38(42(34)48)50-44-31(3)19-16-20-32(44)4/h15-20,23-26,39-40,47-48H,11-14,21-22,27-28H2,1-10H3
InChIKeyXBUBAQSRQOCKSP-UHFFFAOYSA-N
MW741.12 g/mol
LogP13.77
Rot. Bonds10

About 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol

4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol (PubChem CID 90442375) has the molecular formula C46H60O4S2 and a molecular weight of 741.12 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol
PubChem CID90442375
Molecular FormulaC46H60O4S2
Molecular Weight741.12 g/mol
Exact Mass740.39
IUPAC Name4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol
SMILESCc1cccc(C)c1Oc1cc(C(C)(C)C)cc(CSC2CCCCCCC2SCc2cc(C(C)(C)C)cc(Oc3c(C)cccc3C)c2O)c1O
InChIInChI=1S/C46H60O4S2/c1-29-17-15-18-30(2)43(29)49-37-25-35(45(5,6)7)23-33(41(37)47)27-51-39-21-13-11-12-14-22-40(39)52-28-34-24-36(46(8,9)10)26-38(42(34)48)50-44-31(3)19-16-20-32(44)4/h15-20,23-26,39-40,47-48H,11-14,21-22,27-28H2,1-10H3
InChIKeyXBUBAQSRQOCKSP-UHFFFAOYSA-N
XLogP13.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.12
LogP ≤ 513.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol?
The IUPAC name of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol (CID 90442375) is 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol?
The canonical SMILES for 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol is Cc1cccc(C)c1Oc1cc(C(C)(C)C)cc(CSC2CCCCCCC2SCc2cc(C(C)(C)C)cc(Oc3c(C)cccc3C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol?
The InChIKey is XBUBAQSRQOCKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60O4S2/c1-29-17-15-18-30(2)43(29)49-37-25-35(45(5,6)7)23-33(41(37)47)27-51-39-21-13-11-12-14-22-40(39)52-28-34-24-36(46(8,9)10)26-38(42(34)48)50-44-31(3)19-16-20-32(44)4/h15-20,23-26,39-40,47-48H,11-14,21-22,27-28H2,1-10H3.
What are the key properties of 4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol?
4-tert-butyl-2-[[2-[[5-tert-butyl-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol has a molecular weight of 741.12 g/mol, XLogP of 13.77, 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-3-(2,6-dimethylphenoxy)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(2,6-dimethylphenoxy)phenol is sourced from PubChem (CID 90442375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).