2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide

C55H92N2O5S6Si2 — CID 158885345

IUPAC2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
SMILESCC(C)(C)c1cc2c(s1)-c1sc(C(C)(C)C)cc1S(=O)(=O)N2CC[Si](C)(C)O[Si](C)(C)C.CCCCCCCCC(CCCCCC)CN1c2cc(C(C)(C)C)sc2-c2sc(C(C)(C)C)cc2S1(=O)=O
InChIInChI=1S/C32H53NO2S3.C23H39NO3S3Si2/c1-9-11-13-15-16-18-20-24(19-17-14-12-10-2)23-33-25-21-27(31(3,4)5)36-29(25)30-26(38(33,34)35)22-28(37-30)32(6,7)8;1-22(2,3)18-14-16-20(28-18)21-17(15-19(29-21)23(4,5)6)30(25,26)24(16)12-13-32(10,11)27-31(7,8)9/h21-22,24H,9-20,23H2,1-8H3;14-15H,12-13H2,1-11H3
InChIKeyJDODNDXXQWIGMY-UHFFFAOYSA-N
MW1109.92 g/mol
LogP18.55
Rot. Bonds19

About 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide

2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide (PubChem CID 158885345) has the molecular formula C55H92N2O5S6Si2 and a molecular weight of 1109.92 g/mol. Its IUPAC name is 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide.

Molecular Properties

Compound Name2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
PubChem CID158885345
Molecular FormulaC55H92N2O5S6Si2
Molecular Weight1109.92 g/mol
Exact Mass1108.49
IUPAC Name2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
SMILESCC(C)(C)c1cc2c(s1)-c1sc(C(C)(C)C)cc1S(=O)(=O)N2CC[Si](C)(C)O[Si](C)(C)C.CCCCCCCCC(CCCCCC)CN1c2cc(C(C)(C)C)sc2-c2sc(C(C)(C)C)cc2S1(=O)=O
InChIInChI=1S/C32H53NO2S3.C23H39NO3S3Si2/c1-9-11-13-15-16-18-20-24(19-17-14-12-10-2)23-33-25-21-27(31(3,4)5)36-29(25)30-26(38(33,34)35)22-28(37-30)32(6,7)8;1-22(2,3)18-14-16-20(28-18)21-17(15-19(29-21)23(4,5)6)30(25,26)24(16)12-13-32(10,11)27-31(7,8)9/h21-22,24H,9-20,23H2,1-8H3;14-15H,12-13H2,1-11H3
InChIKeyJDODNDXXQWIGMY-UHFFFAOYSA-N
XLogP18.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.92
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide with MolForge

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Related Compounds

8-(2-decyltetradecyl)-4,11-dimethyl-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 121360332
4-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-11-methyl-8-(2-tetradecyloctadecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide
CID 121356612
(6E)-4-(2-hexyldecyl)-6-[4-(2-hexyldecyl)-5-oxo-2-trimethylstannylthieno[3,2-b]pyrrol-6-ylidene]-2-trimethylstannylthieno[3,2-b]pyrrol-5-one
CID 162717852
4,10-ditert-butyl-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 140665635
3-(5-tert-butylfuran-2-yl)-7-[5-(5-tert-butylthieno[3,2-b]thiophen-2-yl)furan-2-yl]-1,5-bis(2-decyltetradecyl)pyrrolo[2,3-f]indole-2,6-dione
CID 123768063
dimethyl-pentyl-trimethylsilyloxysilane
CID 59128075
4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
1-[5-(10-tert-butyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146226217
hexadecyl-methyl-bis(trimethylsilyloxy)silane
CID 71356149
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
7-(2-hexyloctyl)-4,11-di(propan-2-yl)spiro[3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,9'-fluorene]
CID 166511297
3-tert-butyl-1-[10-tert-butyl-7-(2-ethylhexyl)-7-octyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-dodecylthieno[3,4-c]pyrrole-4,6-dione
CID 148539359

Frequently Asked Questions

What is the IUPAC name of 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The IUPAC name of 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide (CID 158885345) is 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide.
What is the SMILES notation for 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The canonical SMILES for 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide is CC(C)(C)c1cc2c(s1)-c1sc(C(C)(C)C)cc1S(=O)(=O)N2CC[Si](C)(C)O[Si](C)(C)C.CCCCCCCCC(CCCCCC)CN1c2cc(C(C)(C)C)sc2-c2sc(C(C)(C)C)cc2S1(=O)=O.
What is the InChIKey of 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
The InChIKey is JDODNDXXQWIGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO2S3.C23H39NO3S3Si2/c1-9-11-13-15-16-18-20-24(19-17-14-12-10-2)23-33-25-21-27(31(3,4)5)36-29(25)30-26(38(33,34)35)22-28(37-30)32(6,7)8;1-22(2,3)18-14-16-20(28-18)21-17(15-19(29-21)23(4,5)6)30(25,26)24(16)12-13-32(10,11)27-31(7,8)9/h21-22,24H,9-20,23H2,1-8H3;14-15H,12-13H2,1-11H3.
What are the key properties of 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide?
2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide has a molecular weight of 1109.92 g/mol, XLogP of 18.55, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,11-ditert-butyl-7,7-dioxo-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-yl)ethyl-dimethyl-trimethylsilyloxysilane;4,11-ditert-butyl-8-(2-hexyldecyl)-3,7λ6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide is sourced from PubChem (CID 158885345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).