1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione

C21H54FN3O13Si10 — CID 176847617

About 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione

1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 176847617) has the molecular formula C21H54FN3O13Si10 and a molecular weight of 856.53 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 176847617
• Molecular Formula: C21H54FN3O13Si10
• Molecular Weight: 856.53 g/mol
• Exact Mass: 855.13
• IUPAC Name: 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: C[SiH]1O[SiH](C)O[SiH](C)O[Si](C)(CCCn2c(=O)n(CCF)c(=O)n(CCC[Si]3(C)O[SiH](C)O[SiH](C)O[SiH](C)O[SiH](C)O3)c2=O)O[SiH](C)O1
• InChI: InChI=1S/C21H54FN3O13Si10/c1-39-29-40(2)32-44(6)36-47(9,35-43(5)31-39)17-11-14-23-19(26)24(21(28)25(16-13-22)20(23)27)15-12-18-48(10)37-45(7)33-41(3)30-42(4)34-46(8)38-48/h39-46H,11-18H2,1-10H3
• InChIKey: WXZFEJTVBNYHSO-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 158.30 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.53
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 176847617) is 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione is C[SiH]1O[SiH](C)O[SiH](C)O[Si](C)(CCCn2c(=O)n(CCF)c(=O)n(CCC[Si]3(C)O[SiH](C)O[SiH](C)O[SiH](C)O[SiH](C)O3)c2=O)O[SiH](C)O1.

What is the InChIKey of 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is WXZFEJTVBNYHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H54FN3O13Si10/c1-39-29-40(2)32-44(6)36-47(9,35-43(5)31-39)17-11-14-23-19(26)24(21(28)25(16-13-22)20(23)27)15-12-18-48(10)37-45(7)33-41(3)30-42(4)34-46(8)38-48/h39-46H,11-18H2,1-10H3.

What are the key properties of 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione?

1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 856.53 g/mol, XLogP of -0.94, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroethyl)-3,5-bis[3-(2,4,6,8,10-pentamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 176847617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).