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

C28H42O2S5 — CID 11114490

IUPAC2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
SMILESCC(C)(C)c1cc(SSSSSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42O2S5/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-33-35-34-32-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyLDNGERFKZKUTIG-UHFFFAOYSA-N
MW570.98 g/mol
LogP11.03
Rot. Bonds6

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

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol (PubChem CID 11114490) has the molecular formula C28H42O2S5 and a molecular weight of 570.98 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
PubChem CID11114490
Molecular FormulaC28H42O2S5
Molecular Weight570.98 g/mol
Exact Mass570.18
IUPAC Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
SMILESCC(C)(C)c1cc(SSSSSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42O2S5/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-33-35-34-32-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyLDNGERFKZKUTIG-UHFFFAOYSA-N
XLogP11.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
CID 101108698
CID 101108698
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
CID 57066094
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
CID 54059051
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol (CID 11114490) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol is CC(C)(C)c1cc(SSSSSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol?
The InChIKey is LDNGERFKZKUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S5/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-33-35-34-32-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol?
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol has a molecular weight of 570.98 g/mol, XLogP of 11.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol is sourced from PubChem (CID 11114490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).