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

C58H86O4S — CID 87581365

IUPAC2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol
SMILESCOc1c(Sc2cc(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(C(C)(C)C)c2OC)cc(C(C)(C)C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1C(C)(C)C
InChIInChI=1S/C58H86O4S/c1-51(2,3)33-27-35(47(59)39(29-33)55(13,14)15)43-37(53(7,8)9)31-41(49(61-25)45(43)57(19,20)21)63-42-32-38(54(10,11)12)44(46(50(42)62-26)58(22,23)24)36-28-34(52(4,5)6)30-40(48(36)60)56(16,17)18/h27-32,59-60H,1-26H3
InChIKeyXUWIXRFMDIWQRT-UHFFFAOYSA-N
MW879.39 g/mol
LogP16.98
Rot. Bonds6

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

2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol (PubChem CID 87581365) has the molecular formula C58H86O4S and a molecular weight of 879.39 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol
PubChem CID87581365
Molecular FormulaC58H86O4S
Molecular Weight879.39 g/mol
Exact Mass878.62
IUPAC Name2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol
SMILESCOc1c(Sc2cc(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(C(C)(C)C)c2OC)cc(C(C)(C)C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1C(C)(C)C
InChIInChI=1S/C58H86O4S/c1-51(2,3)33-27-35(47(59)39(29-33)55(13,14)15)43-37(53(7,8)9)31-41(49(61-25)45(43)57(19,20)21)63-42-32-38(54(10,11)12)44(46(50(42)62-26)58(22,23)24)36-28-34(52(4,5)6)30-40(48(36)60)56(16,17)18/h27-32,59-60H,1-26H3
InChIKeyXUWIXRFMDIWQRT-UHFFFAOYSA-N
XLogP16.98
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.39
LogP ≤ 516.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

bis(copper(1+));bis(2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol);dichloride
CID 10898436
2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
CID 122373316
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
CID 102359329
2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)-2-pyridinyl]phenol
CID 136669231
2,4-ditert-butyl-6-(1-hydroxy-1-phenylethyl)phenol
CID 91693696
[2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)phenoxy]-hydroxy-oxophosphanium
CID 21130801
5-tert-butyl-2-hydroxy-3-(2,4,6-tritert-butylphenyl)benzaldehyde
CID 102018966
2-tert-butyl-4-methoxy-6-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]phenol
CID 132542217
2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051
2-tert-butyl-6-(2-hydroxyphenyl)-4-methoxyphenol
CID 139908520

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol (CID 87581365) is 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol is COc1c(Sc2cc(C(C)(C)C)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(C(C)(C)C)c2OC)cc(C(C)(C)C)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol?
The InChIKey is XUWIXRFMDIWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H86O4S/c1-51(2,3)33-27-35(47(59)39(29-33)55(13,14)15)43-37(53(7,8)9)31-41(49(61-25)45(43)57(19,20)21)63-42-32-38(54(10,11)12)44(46(50(42)62-26)58(22,23)24)36-28-34(52(4,5)6)30-40(48(36)60)56(16,17)18/h27-32,59-60H,1-26H3.
What are the key properties of 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol?
2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol has a molecular weight of 879.39 g/mol, XLogP of 16.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-(3,5-ditert-butyl-2-hydroxyphenyl)-2-methoxyphenyl]sulfanyl-3-methoxyphenyl]phenol is sourced from PubChem (CID 87581365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).