4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol

C42H63O3PS3 — CID 88686574

IUPAC4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(SP(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H63O3PS3/c1-37(2,3)28-19-25(20-29(34(28)43)38(4,5)6)47-46(48-26-21-30(39(7,8)9)35(44)31(22-26)40(10,11)12)49-27-23-32(41(13,14)15)36(45)33(24-27)42(16,17)18/h19-24,43-45H,1-18H3
InChIKeyHOBCJGOLFPTFSG-UHFFFAOYSA-N
MW743.14 g/mol
LogP14.49
Rot. Bonds6

About 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol

4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol (PubChem CID 88686574) has the molecular formula C42H63O3PS3 and a molecular weight of 743.14 g/mol. Its IUPAC name is 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
PubChem CID88686574
Molecular FormulaC42H63O3PS3
Molecular Weight743.14 g/mol
Exact Mass742.37
IUPAC Name4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(SP(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H63O3PS3/c1-37(2,3)28-19-25(20-29(34(28)43)38(4,5)6)47-46(48-26-21-30(39(7,8)9)35(44)31(22-26)40(10,11)12)49-27-23-32(41(13,14)15)36(45)33(24-27)42(16,17)18/h19-24,43-45H,1-18H3
InChIKeyHOBCJGOLFPTFSG-UHFFFAOYSA-N
XLogP14.49
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.14
LogP ≤ 514.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
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 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol?
The IUPAC name of 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol (CID 88686574) is 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol.
What is the SMILES notation for 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol?
The canonical SMILES for 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol is CC(C)(C)c1cc(SP(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol?
The InChIKey is HOBCJGOLFPTFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63O3PS3/c1-37(2,3)28-19-25(20-29(34(28)43)38(4,5)6)47-46(48-26-21-30(39(7,8)9)35(44)31(22-26)40(10,11)12)49-27-23-32(41(13,14)15)36(45)33(24-27)42(16,17)18/h19-24,43-45H,1-18H3.
What are the key properties of 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol?
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol has a molecular weight of 743.14 g/mol, XLogP of 14.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol is sourced from PubChem (CID 88686574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).