1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione

C48H104F5N3O21Si8 — CID 153313595

IUPAC1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCO[Si](CCC[Si](CCCn1c(=O)n(CCC[Si](CCC[Si](OC)(OC)OC)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c(=O)n(CC(F)(F)C(F)(F)F)c1=O)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)(OC)OC
InChIInChI=1S/C48H104F5N3O21Si8/c1-60-80(61-2,62-3)37-21-31-78(32-22-38-81(63-4,64-5)65-6,33-23-39-82(66-7,67-8)68-9)29-19-27-54-44(57)55(46(59)56(45(54)58)43-47(49,50)48(51,52)53)28-20-30-79(34-24-40-83(69-10,70-11)71-12,35-25-41-84(72-13,73-14)74-15)36-26-42-85(75-16,76-17)77-18/h19-43H2,1-18H3
InChIKeyAHENELWGEXHCCP-UHFFFAOYSA-N
MW1379.04 g/mol
LogP7.66
Rot. Bonds52

About 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione

1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 153313595) has the molecular formula C48H104F5N3O21Si8 and a molecular weight of 1379.04 g/mol. Its IUPAC name is 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID153313595
Molecular FormulaC48H104F5N3O21Si8
Molecular Weight1379.04 g/mol
Exact Mass1377.52
IUPAC Name1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCO[Si](CCC[Si](CCCn1c(=O)n(CCC[Si](CCC[Si](OC)(OC)OC)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c(=O)n(CC(F)(F)C(F)(F)F)c1=O)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)(OC)OC
InChIInChI=1S/C48H104F5N3O21Si8/c1-60-80(61-2,62-3)37-21-31-78(32-22-38-81(63-4,64-5)65-6,33-23-39-82(66-7,67-8)68-9)29-19-27-54-44(57)55(46(59)56(45(54)58)43-47(49,50)48(51,52)53)28-20-30-79(34-24-40-83(69-10,70-11)71-12,35-25-41-84(72-13,73-14)74-15)36-26-42-85(75-16,76-17)77-18/h19-43H2,1-18H3
InChIKeyAHENELWGEXHCCP-UHFFFAOYSA-N
XLogP7.66
TPSA232.14 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds52
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.04
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione (CID 153313595) is 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione is CO[Si](CCC[Si](CCCn1c(=O)n(CCC[Si](CCC[Si](OC)(OC)OC)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)c(=O)n(CC(F)(F)C(F)(F)F)c1=O)(CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)(OC)OC.
What is the InChIKey of 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is AHENELWGEXHCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H104F5N3O21Si8/c1-60-80(61-2,62-3)37-21-31-78(32-22-38-81(63-4,64-5)65-6,33-23-39-82(66-7,67-8)68-9)29-19-27-54-44(57)55(46(59)56(45(54)58)43-47(49,50)48(51,52)53)28-20-30-79(34-24-40-83(69-10,70-11)71-12,35-25-41-84(72-13,73-14)74-15)36-26-42-85(75-16,76-17)77-18/h19-43H2,1-18H3.
What are the key properties of 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione?
1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1379.04 g/mol, XLogP of 7.66, 52 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,3-pentafluoropropyl)-3,5-bis[3-[tris(3-trimethoxysilylpropyl)silyl]propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 153313595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).