4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C35H55NO3S — CID 21414171

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCSC1CC2CC1C1C(=O)N(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C21
InChIInChI=1S/C35H55NO3S/c1-8-9-10-11-12-13-14-15-16-17-18-40-28-20-23-19-25(28)30-29(23)32(38)36(33(30)39)24-21-26(34(2,3)4)31(37)27(22-24)35(5,6)7/h21-23,25,28-30,37H,8-20H2,1-7H3
InChIKeyPOSRTZQYYDIADV-UHFFFAOYSA-N
MW569.90 g/mol
LogP9.16
Rot. Bonds13

About 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 21414171) has the molecular formula C35H55NO3S and a molecular weight of 569.90 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID21414171
Molecular FormulaC35H55NO3S
Molecular Weight569.90 g/mol
Exact Mass569.39
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCSC1CC2CC1C1C(=O)N(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C21
InChIInChI=1S/C35H55NO3S/c1-8-9-10-11-12-13-14-15-16-17-18-40-28-20-23-19-25(28)30-29(23)32(38)36(33(30)39)24-21-26(34(2,3)4)31(37)27(22-24)35(5,6)7/h21-23,25,28-30,37H,8-20H2,1-7H3
InChIKeyPOSRTZQYYDIADV-UHFFFAOYSA-N
XLogP9.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.90
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-octadecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21414167
3-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]propanoic acid
CID 21414164
2-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]sulfanyl]acetic acid
CID 21414163
4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol
CID 175356028
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-octadecylpyrrolidine-2,5-dione
CID 14148376
decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98106928
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylpyrrole-2,5-dione
CID 21321064
1-(3,5-ditert-butyl-4-hydroxyphenyl)pyrrolidin-2-one
CID 6918219
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 19644829
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 21414171) is 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CCCCCCCCCCCCSC1CC2CC1C1C(=O)N(c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C21.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is POSRTZQYYDIADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO3S/c1-8-9-10-11-12-13-14-15-16-17-18-40-28-20-23-19-25(28)30-29(23)32(38)36(33(30)39)24-21-26(34(2,3)4)31(37)27(22-24)35(5,6)7/h21-23,25,28-30,37H,8-20H2,1-7H3.
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 569.90 g/mol, XLogP of 9.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenyl)-8-dodecylsulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 21414171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).