[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

C57H108O9S12Si3 — CID 91235876

IUPAC[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
SMILESCCO[Si](OCC)(OCC)C1(SSSSC2CCCCCCCCCCC2(SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)CC2CCC1(CC)C2
InChIInChI=1S/C57H108O9S12Si3/c1-13-51-38-34-47(41-51)44-55(51,79(58-16-4,59-17-5)60-18-6)70-76-73-67-50-33-31-29-27-25-26-28-30-32-37-54(50,68-74-77-71-56(45-48-35-39-52(56,14-2)42-48)80(61-19-7,62-20-8)63-21-9)69-75-78-72-57(46-49-36-40-53(57,15-3)43-49)81(64-22-10,65-23-11)66-24-12/h47-50H,13-46H2,1-12H3
InChIKeyNDZWZSDMYPMINC-UHFFFAOYSA-N
MW1406.54 g/mol
LogP21.78
Rot. Bonds39

About [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

[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 (PubChem CID 91235876) has the molecular formula C57H108O9S12Si3 and a molecular weight of 1406.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91235876
Molecular FormulaC57H108O9S12Si3
Molecular Weight1406.54 g/mol
Exact Mass1404.39
IUPAC Name[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
SMILESCCO[Si](OCC)(OCC)C1(SSSSC2CCCCCCCCCCC2(SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)CC2CCC1(CC)C2
InChIInChI=1S/C57H108O9S12Si3/c1-13-51-38-34-47(41-51)44-55(51,79(58-16-4,59-17-5)60-18-6)70-76-73-67-50-33-31-29-27-25-26-28-30-32-37-54(50,68-74-77-71-56(45-48-35-39-52(56,14-2)42-48)80(61-19-7,62-20-8)63-21-9)69-75-78-72-57(46-49-36-40-53(57,15-3)43-49)81(64-22-10,65-23-11)66-24-12/h47-50H,13-46H2,1-12H3
InChIKeyNDZWZSDMYPMINC-UHFFFAOYSA-N
XLogP21.78
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.54
LogP ≤ 521.78
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 [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 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
(propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium
CID 172856223
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
1-ethoxybicyclo[10.1.0]tridecane
CID 154110609
cyclohexyl(triethoxy)silane
CID 15653995
[2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane
CID 142660714
cyclononyl-cyclopropyl-diethoxysilane
CID 139768397
1,3-bis(1-triethoxysilylcyclohexyl)urea
CID 152523333
8-bicyclo[5.1.0]octanyl(triethoxy)silane
CID 67644159
N-[[diethoxy(methyl)silyl]methyl]cyclohexanamine
CID 18468764
cyclohexanamine;triethoxy(methyl)silane
CID 67005421
(2S)-2-ethoxy-1,1-dimethylcyclohexane
CID 101096766

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCO[Si](OCC)(OCC)C1(SSSSC2CCCCCCCCCCC2(SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)SSSSC2([Si](OCC)(OCC)OCC)CC3CCC2(CC)C3)CC2CCC1(CC)C2.
What is the InChIKey of [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?
The InChIKey is NDZWZSDMYPMINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H108O9S12Si3/c1-13-51-38-34-47(41-51)44-55(51,79(58-16-4,59-17-5)60-18-6)70-76-73-67-50-33-31-29-27-25-26-28-30-32-37-54(50,68-74-77-71-56(45-48-35-39-52(56,14-2)42-48)80(61-19-7,62-20-8)63-21-9)69-75-78-72-57(46-49-36-40-53(57,15-3)43-49)81(64-22-10,65-23-11)66-24-12/h47-50H,13-46H2,1-12H3.
What are the key properties of [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?
[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 has a molecular weight of 1406.54 g/mol, XLogP of 21.78, 39 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91235876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).