1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione

C34H76FN3O9Si6 — CID 177125316

About 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 177125316) has the molecular formula C34H76FN3O9Si6 and a molecular weight of 858.51 g/mol. Its IUPAC name is 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 177125316
• Molecular Formula: C34H76FN3O9Si6
• Molecular Weight: 858.51 g/mol
• Exact Mass: 857.42
• IUPAC Name: 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: CO[Si](CCC[Si](C)(C)CC[Si](C)(C)CCCn1c(=O)n(CF)c(=O)n(CCC[Si](C)(C)CC[Si](C)(C)CCC[Si](OC)(OC)OC)c1=O)(OC)OC
• InChI: InChI=1S/C34H76FN3O9Si6/c1-42-52(43-2,44-3)25-17-23-50(11,12)29-27-48(7,8)21-15-19-36-32(39)37(34(41)38(31-35)33(36)40)20-16-22-49(9,10)28-30-51(13,14)24-18-26-53(45-4,46-5)47-6/h15-31H2,1-14H3
• InChIKey: QPYHOIAQTNTCBX-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 121.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.51
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione (CID 177125316) is 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione is CO[Si](CCC[Si](C)(C)CC[Si](C)(C)CCCn1c(=O)n(CF)c(=O)n(CCC[Si](C)(C)CC[Si](C)(C)CCC[Si](OC)(OC)OC)c1=O)(OC)OC.

What is the InChIKey of 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is QPYHOIAQTNTCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H76FN3O9Si6/c1-42-52(43-2,44-3)25-17-23-50(11,12)29-27-48(7,8)21-15-19-36-32(39)37(34(41)38(31-35)33(36)40)20-16-22-49(9,10)28-30-51(13,14)24-18-26-53(45-4,46-5)47-6/h15-31H2,1-14H3.

What are the key properties of 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione?

1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 858.51 g/mol, XLogP of 7.25, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[3-[2-[dimethyl(3-trimethoxysilylpropyl)silyl]ethyl-dimethylsilyl]propyl]-5-(fluoromethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 177125316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).