About [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane
[2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane (PubChem CID 142660714) has the molecular formula C39H84O9S12Si3
and a molecular weight of 1166.15 g/mol. Its IUPAC name is [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane.
Molecular Properties
| Compound Name | [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane |
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| PubChem CID | 142660714 |
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| Molecular Formula | C39H84O9S12Si3 |
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| Molecular Weight | 1166.15 g/mol |
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| Exact Mass | 1164.21 |
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| IUPAC Name | [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane |
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| SMILES | CCO[Si](CSSSSCCC1CCCCCCCCCCC1(CCSSSSC[Si](OCC)(OCC)OCC)CCSSSSC[Si](OCC)(OCC)OCC)(OCC)OCC |
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| InChI | InChI=1S/C39H84O9S12Si3/c1-10-40-61(41-11-2,42-12-3)35-52-58-55-49-32-28-38-27-25-23-21-19-20-22-24-26-29-39(38,30-33-50-56-59-53-36-62(43-13-4,44-14-5)45-15-6)31-34-51-57-60-54-37-63(46-16-7,47-17-8)48-18-9/h38H,10-37H2,1-9H3 |
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| InChIKey | FAFZUBWCLXAQNB-UHFFFAOYSA-N |
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| XLogP | 16.47 |
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| TPSA | 83.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 42 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1166.15 |
| LogP ≤ 5 | 16.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane?
The IUPAC name of [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane (CID 142660714) is [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane.
What is the SMILES notation for [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane?
The canonical SMILES for [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane is CCO[Si](CSSSSCCC1CCCCCCCCCCC1(CCSSSSC[Si](OCC)(OCC)OCC)CCSSSSC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane?
The InChIKey is FAFZUBWCLXAQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H84O9S12Si3/c1-10-40-61(41-11-2,42-12-3)35-52-58-55-49-32-28-38-27-25-23-21-19-20-22-24-26-29-39(38,30-33-50-56-59-53-36-62(43-13-4,44-14-5)45-15-6)31-34-51-57-60-54-37-63(46-16-7,47-17-8)48-18-9/h38H,10-37H2,1-9H3.
What are the key properties of [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane?
[2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane has a molecular weight of 1166.15 g/mol, XLogP of 16.47, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane is sourced from PubChem (CID 142660714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).