[5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C69H105N3O9S3 — CID 150029859

IUPAC[5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCCCC(=S)N2CN(C(=S)CCCCOC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(C(=S)CCCCOC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C69H105N3O9S3/c1-64(2,3)49-37-46(38-50(61(49)76)65(4,5)6)28-31-58(73)79-34-22-19-25-55(82)70-43-71(56(83)26-20-23-35-80-59(74)32-29-47-39-51(66(7,8)9)62(77)52(40-47)67(10,11)12)45-72(44-70)57(84)27-21-24-36-81-60(75)33-30-48-41-53(68(13,14)15)63(78)54(42-48)69(16,17)18/h37-42,76-78H,19-36,43-45H2,1-18H3
InChIKeyDHADYCIANBBBSN-UHFFFAOYSA-N
MW1216.81 g/mol
LogP15.70
Rot. Bonds24

About [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

[5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 150029859) has the molecular formula C69H105N3O9S3 and a molecular weight of 1216.81 g/mol. Its IUPAC name is [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID150029859
Molecular FormulaC69H105N3O9S3
Molecular Weight1216.81 g/mol
Exact Mass1215.70
IUPAC Name[5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCCCC(=S)N2CN(C(=S)CCCCOC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(C(=S)CCCCOC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C69H105N3O9S3/c1-64(2,3)49-37-46(38-50(61(49)76)65(4,5)6)28-31-58(73)79-34-22-19-25-55(82)70-43-71(56(83)26-20-23-35-80-59(74)32-29-47-39-51(66(7,8)9)62(77)52(40-47)67(10,11)12)45-72(44-70)57(84)27-21-24-36-81-60(75)33-30-48-41-53(68(13,14)15)63(78)54(42-48)69(16,17)18/h37-42,76-78H,19-36,43-45H2,1-18H3
InChIKeyDHADYCIANBBBSN-UHFFFAOYSA-N
XLogP15.70
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.81
LogP ≤ 515.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
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6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
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6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-nitrosophenyl)propanoate
CID 142899910
methyl 3-[3-tert-butyl-5-[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpentan-2-yl]-4-hydroxyphenyl]propanoate
CID 166737137
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl-trimethylazanium iodide
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2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]decyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159472102
2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
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2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3-tert-butyl-4-hydroxy-5-prop-1-en-2-ylphenyl)propanoate
CID 88894568
3-[[2-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]propylamino]-2-oxoacetyl]amino]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 21318532

Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 150029859) is [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCCCC(=S)N2CN(C(=S)CCCCOC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CN(C(=S)CCCCOC(=O)CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is DHADYCIANBBBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H105N3O9S3/c1-64(2,3)49-37-46(38-50(61(49)76)65(4,5)6)28-31-58(73)79-34-22-19-25-55(82)70-43-71(56(83)26-20-23-35-80-59(74)32-29-47-39-51(66(7,8)9)62(77)52(40-47)67(10,11)12)45-72(44-70)57(84)27-21-24-36-81-60(75)33-30-48-41-53(68(13,14)15)63(78)54(42-48)69(16,17)18/h37-42,76-78H,19-36,43-45H2,1-18H3.
What are the key properties of [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1216.81 g/mol, XLogP of 15.70, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]pentanethioyl]-1,3,5-triazinan-1-yl]-5-sulfanylidenepentyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 150029859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).