1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane

C47H88O9S12Si3 — CID 151943364

IUPAC1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane
SMILESCCO[Si](OCC)(OCC)C1CC2CCC1(SSSSC(CO[Si](OCC)(OCC)C13CCC(CC1)C3)(SSSSCCC1CCCCC1)SSSSC13CCC(CC1[Si](OCC)(OCC)OCC)C3)C2
InChIInChI=1S/C47H88O9S12Si3/c1-9-48-69(49-10-2,50-11-3)42-32-40-24-29-45(42,35-40)58-64-67-61-47(60-66-63-57-31-26-38-20-18-17-19-21-38,37-56-71(54-15-7,55-16-8)44-27-22-39(34-44)23-28-44)62-68-65-59-46-30-25-41(36-46)33-43(46)70(51-12-4,52-13-5)53-14-6/h38-43H,9-37H2,1-8H3
InChIKeyTVDIABVXGSUWJT-UHFFFAOYSA-N
MW1266.27 g/mol
LogP18.73
Rot. Bonds39

About 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane

1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane (PubChem CID 151943364) has the molecular formula C47H88O9S12Si3 and a molecular weight of 1266.27 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane
PubChem CID151943364
Molecular FormulaC47H88O9S12Si3
Molecular Weight1266.27 g/mol
Exact Mass1264.24
IUPAC Name1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane
SMILESCCO[Si](OCC)(OCC)C1CC2CCC1(SSSSC(CO[Si](OCC)(OCC)C13CCC(CC1)C3)(SSSSCCC1CCCCC1)SSSSC13CCC(CC1[Si](OCC)(OCC)OCC)C3)C2
InChIInChI=1S/C47H88O9S12Si3/c1-9-48-69(49-10-2,50-11-3)42-32-40-24-29-45(42,35-40)58-64-67-61-47(60-66-63-57-31-26-38-20-18-17-19-21-38,37-56-71(54-15-7,55-16-8)44-27-22-39(34-44)23-28-44)62-68-65-59-46-30-25-41(36-46)33-43(46)70(51-12-4,52-13-5)53-14-6/h38-43H,9-37H2,1-8H3
InChIKeyTVDIABVXGSUWJT-UHFFFAOYSA-N
XLogP18.73
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.27
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane with MolForge

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Related Compounds

triethoxy-[1-[[1,2,2,3-tetrakis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]cyclododecyl]tetrasulfanyl]-2-bicyclo[2.2.1]heptanyl]silane
CID 152571486
[1-[[2,6-dimethyl-1,1,1,2,3-pentakis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]octan-3-yl]tetrasulfanyl]-2-bicyclo[2.2.1]heptanyl]-triethoxysilane
CID 151364925
1,1-bis(triethoxysilylmethyltetrasulfanyl)ethoxy-[(2-cyclohexylethyltetrasulfanyl)methyl]-diethoxysilane
CID 141048417
2-[(2-cyclohexylethyltrisulfanyl)-bis(triethoxysilylmethyltetrasulfanyl)-λ4-sulfanyl]ethoxy-diethoxy-ethylsilane
CID 22627789
[2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane
CID 142660714
[2-[[1,2-bis[(1-ethyl-2-triethoxysilyl-2-bicyclo[2.2.1]heptanyl)tetrasulfanyl]cyclododecyl]tetrasulfanyl]-1-ethyl-2-bicyclo[2.2.1]heptanyl]-triethoxysilane
CID 91235876
triethoxy-[3-[2-[1-(2-triethoxysilylethyl)-2-[2-(3-triethoxysilylpropyltetrasulfanyl)ethyl]cyclohexyl]ethyltetrasulfanyl]propyl]silane
CID 87139884
cyclohexyl(triethoxy)silane
CID 15653995
triethoxy-[1-(propyltetrasulfanyl)-2-[4-[2-[2-[4-[2-(propyltetrasulfanyl)-2-triethoxysilylethyl]cyclohexyl]ethyltrisulfanyl]ethyl]cyclohexyl]ethyl]silane
CID 87752976
2-ethylsulfanylethylcyclohexane
CID 89032228
1-bicyclo[2.2.1]heptanyl(triethyl)silane
CID 142641606
1-bicyclo[2.2.1]heptanyl-tri(propan-2-yloxy)silane
CID 22673196

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane (CID 151943364) is 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane is CCO[Si](OCC)(OCC)C1CC2CCC1(SSSSC(CO[Si](OCC)(OCC)C13CCC(CC1)C3)(SSSSCCC1CCCCC1)SSSSC13CCC(CC1[Si](OCC)(OCC)OCC)C3)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane?
The InChIKey is TVDIABVXGSUWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88O9S12Si3/c1-9-48-69(49-10-2,50-11-3)42-32-40-24-29-45(42,35-40)58-64-67-61-47(60-66-63-57-31-26-38-20-18-17-19-21-38,37-56-71(54-15-7,55-16-8)44-27-22-39(34-44)23-28-44)62-68-65-59-46-30-25-41(36-46)33-43(46)70(51-12-4,52-13-5)53-14-6/h38-43H,9-37H2,1-8H3.
What are the key properties of 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane?
1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane has a molecular weight of 1266.27 g/mol, XLogP of 18.73, 39 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl-[2-(2-cyclohexylethyltetrasulfanyl)-2,2-bis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]ethoxy]-diethoxysilane is sourced from PubChem (CID 151943364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).