[[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane

C52H118O18S24Si6 — CID 22627780

IUPAC[[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane
SMILESCCO[Si](CSSSSC(CCC(C)CC)(SSSSC[Si](OCC)(OCC)OCC)C(C)(SSSSC[Si](OCC)(OCC)OCC)C(SSSSC[Si](OCC)(OCC)OCC)(SSSSC[Si](OCC)(OCC)OCC)SSSSC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C52H118O18S24Si6/c1-22-49(20)41-42-51(78-90-84-72-44-96(56-26-5,57-27-6)58-28-7,79-91-85-73-45-97(59-29-8,60-30-9)61-31-10)50(21,77-89-83-71-43-95(53-23-2,54-24-3)55-25-4)52(80-92-86-74-46-98(62-32-11,63-33-12)64-34-13,81-93-87-75-47-99(65-35-14,66-36-15)67-37-16)82-94-88-76-48-100(68-38-17,69-39-18)70-40-19/h49H,22-48H2,1-21H3
InChIKeyKZWZATOGJAOGTQ-UHFFFAOYSA-N
MW1969.62 g/mol
LogP24.51
Rot. Bonds78

About [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane

[[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane (PubChem CID 22627780) has the molecular formula C52H118O18S24Si6 and a molecular weight of 1969.62 g/mol. Its IUPAC name is [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane.

Molecular Properties

Compound Name[[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane
PubChem CID22627780
Molecular FormulaC52H118O18S24Si6
Molecular Weight1969.62 g/mol
Exact Mass1966.02
IUPAC Name[[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane
SMILESCCO[Si](CSSSSC(CCC(C)CC)(SSSSC[Si](OCC)(OCC)OCC)C(C)(SSSSC[Si](OCC)(OCC)OCC)C(SSSSC[Si](OCC)(OCC)OCC)(SSSSC[Si](OCC)(OCC)OCC)SSSSC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C52H118O18S24Si6/c1-22-49(20)41-42-51(78-90-84-72-44-96(56-26-5,57-27-6)58-28-7,79-91-85-73-45-97(59-29-8,60-30-9)61-31-10)50(21,77-89-83-71-43-95(53-23-2,54-24-3)55-25-4)52(80-92-86-74-46-98(62-32-11,63-33-12)64-34-13,81-93-87-75-47-99(65-35-14,66-36-15)67-37-16)82-94-88-76-48-100(68-38-17,69-39-18)70-40-19/h49H,22-48H2,1-21H3
InChIKeyKZWZATOGJAOGTQ-UHFFFAOYSA-N
XLogP24.51
TPSA166.14 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds78
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001969.62
LogP ≤ 524.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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'}

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Frequently Asked Questions

What is the IUPAC name of [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane?
The IUPAC name of [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane (CID 22627780) is [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane.
What is the SMILES notation for [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane?
The canonical SMILES for [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane is CCO[Si](CSSSSC(CCC(C)CC)(SSSSC[Si](OCC)(OCC)OCC)C(C)(SSSSC[Si](OCC)(OCC)OCC)C(SSSSC[Si](OCC)(OCC)OCC)(SSSSC[Si](OCC)(OCC)OCC)SSSSC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane?
The InChIKey is KZWZATOGJAOGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H118O18S24Si6/c1-22-49(20)41-42-51(78-90-84-72-44-96(56-26-5,57-27-6)58-28-7,79-91-85-73-45-97(59-29-8,60-30-9)61-31-10)50(21,77-89-83-71-43-95(53-23-2,54-24-3)55-25-4)52(80-92-86-74-46-98(62-32-11,63-33-12)64-34-13,81-93-87-75-47-99(65-35-14,66-36-15)67-37-16)82-94-88-76-48-100(68-38-17,69-39-18)70-40-19/h49H,22-48H2,1-21H3.
What are the key properties of [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane?
[[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane has a molecular weight of 1969.62 g/mol, XLogP of 24.51, 78 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-dimethyl-1,1,1,2,3-pentakis(triethoxysilylmethyltetrasulfanyl)octan-3-yl]tetrasulfanyl]methyl-triethoxysilane is sourced from PubChem (CID 22627780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).