1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)

C56H94O2S2 — CID 54348803

IUPAC1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)
SMILESCCCCCCCCC(C(CC)CCC(=S)Oc1cc(C)ccc1C(C)(C)C)C(CCC)C(CCCCCCCC)C(CC)CCC(=S)Oc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C56H94O2S2/c1-14-19-21-23-25-27-30-46(44(17-4)34-38-53(59)57-51-40-42(6)32-36-49(51)55(8,9)10)48(29-16-3)47(31-28-26-24-22-20-15-2)45(18-5)35-39-54(60)58-52-41-43(7)33-37-50(52)56(11,12)13/h32-33,36-37,40-41,44-48H,14-31,34-35,38-39H2,1-13H3
InChIKeyUEFFBKQNXXDRDM-UHFFFAOYSA-N
MW863.50 g/mol
LogP18.77
Rot. Bonds30

About 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)

1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate) (PubChem CID 54348803) has the molecular formula C56H94O2S2 and a molecular weight of 863.50 g/mol. Its IUPAC name is 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate).

Molecular Properties

Compound Name1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)
PubChem CID54348803
Molecular FormulaC56H94O2S2
Molecular Weight863.50 g/mol
Exact Mass862.67
IUPAC Name1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)
SMILESCCCCCCCCC(C(CC)CCC(=S)Oc1cc(C)ccc1C(C)(C)C)C(CCC)C(CCCCCCCC)C(CC)CCC(=S)Oc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C56H94O2S2/c1-14-19-21-23-25-27-30-46(44(17-4)34-38-53(59)57-51-40-42(6)32-36-49(51)55(8,9)10)48(29-16-3)47(31-28-26-24-22-20-15-2)45(18-5)35-39-54(60)58-52-41-43(7)33-37-50(52)56(11,12)13/h32-33,36-37,40-41,44-48H,14-31,34-35,38-39H2,1-13H3
InChIKeyUEFFBKQNXXDRDM-UHFFFAOYSA-N
XLogP18.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.50
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
tris[1,1-bis(2-tert-butyl-4-methylphenyl)-2-ethyltridecyl] phosphite
CID 88523920
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
1-(2-methoxy-5-methylphenyl)decan-1-ol
CID 65427724
(2-tert-butyl-5-methylphenyl) bis(11-methyldodecyl) phosphite
CID 150859734
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
2-tert-butyl-1,4-dimethylbenzene;pentane
CID 142249583
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
1-(2-methoxy-5-methylphenyl)decan-1-amine
CID 65449338
1-(2-methoxy-4-methylphenyl)undecan-1-amine
CID 106791391
1-(2-methoxy-5-methylphenyl)undecan-1-amine
CID 115845828

Frequently Asked Questions

What is the IUPAC name of 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)?
The IUPAC name of 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate) (CID 54348803) is 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate).
What is the SMILES notation for 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)?
The canonical SMILES for 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate) is CCCCCCCCC(C(CC)CCC(=S)Oc1cc(C)ccc1C(C)(C)C)C(CCC)C(CCCCCCCC)C(CC)CCC(=S)Oc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)?
The InChIKey is UEFFBKQNXXDRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H94O2S2/c1-14-19-21-23-25-27-30-46(44(17-4)34-38-53(59)57-51-40-42(6)32-36-49(51)55(8,9)10)48(29-16-3)47(31-28-26-24-22-20-15-2)45(18-5)35-39-54(60)58-52-41-43(7)33-37-50(52)56(11,12)13/h32-33,36-37,40-41,44-48H,14-31,34-35,38-39H2,1-13H3.
What are the key properties of 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate)?
1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate) has a molecular weight of 863.50 g/mol, XLogP of 18.77, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,11-O-bis(2-tert-butyl-5-methylphenyl) 4,8-diethyl-5,7-dioctyl-6-propylundecanebis(thioate) is sourced from PubChem (CID 54348803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).