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

C44H58O4S — CID 5141697

IUPAC2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol
SMILESCOc1ccc(C(SC(c2ccc(OC)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C44H58O4S/c1-41(2,3)33-23-29(24-34(37(33)45)42(4,5)6)39(27-15-19-31(47-13)20-16-27)49-40(28-17-21-32(48-14)22-18-28)30-25-35(43(7,8)9)38(46)36(26-30)44(10,11)12/h15-26,39-40,45-46H,1-14H3
InChIKeyHIECAUHMJGUQFM-UHFFFAOYSA-N
MW683.01 g/mol
LogP11.92
Rot. Bonds8

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

2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol (PubChem CID 5141697) has the molecular formula C44H58O4S and a molecular weight of 683.01 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol
PubChem CID5141697
Molecular FormulaC44H58O4S
Molecular Weight683.01 g/mol
Exact Mass682.41
IUPAC Name2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol
SMILESCOc1ccc(C(SC(c2ccc(OC)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C44H58O4S/c1-41(2,3)33-23-29(24-34(37(33)45)42(4,5)6)39(27-15-19-31(47-13)20-16-27)49-40(28-17-21-32(48-14)22-18-28)30-25-35(43(7,8)9)38(46)36(26-30)44(10,11)12/h15-26,39-40,45-46H,1-14H3
InChIKeyHIECAUHMJGUQFM-UHFFFAOYSA-N
XLogP11.92
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.01
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-ditert-butyl-4-methoxyphenol
CID 10269
2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol
CID 132820452
2,6-ditert-butyl-4-[1-(4-methoxyphenyl)but-3-enyl]phenol
CID 132573747
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 163288557
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methoxyanilino]methyl]phenol
CID 15312102
[(3,5-ditert-butyl-4-hydroxyphenyl)-methoxymethyl]-methyl-oxophosphanium
CID 169040458
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
2-tert-butyl-4-(4-methoxyphenyl)phenol
CID 135087141
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-(4-methoxyphenyl)phosphanyl]-4-methylphenol
CID 19351828
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
4-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]-2,6-ditert-butylphenol;hydrochloride
CID 171162052

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol (CID 5141697) is 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol is COc1ccc(C(SC(c2ccc(OC)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol?
The InChIKey is HIECAUHMJGUQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58O4S/c1-41(2,3)33-23-29(24-34(37(33)45)42(4,5)6)39(27-15-19-31(47-13)20-16-27)49-40(28-17-21-32(48-14)22-18-28)30-25-35(43(7,8)9)38(46)36(26-30)44(10,11)12/h15-26,39-40,45-46H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol?
2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol has a molecular weight of 683.01 g/mol, XLogP of 11.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol is sourced from PubChem (CID 5141697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).