diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane

C27H31F5O5Si2 — CID 123314514

About diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane

diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane (PubChem CID 123314514) has the molecular formula C27H31F5O5Si2 and a molecular weight of 586.70 g/mol. Its IUPAC name is diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane.

Molecular Properties

• Compound Name: diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane
• PubChem CID: 123314514
• Molecular Formula: C27H31F5O5Si2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.16
• IUPAC Name: diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane
• SMILES: CCO[Si](OCC)(OCCO[Si](OC)(c1ccc(C)cc1)c1ccc(C)cc1)c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C27H31F5O5Si2/c1-6-34-39(35-7-2,27-25(31)23(29)22(28)24(30)26(27)32)37-17-16-36-38(33-5,20-12-8-18(3)9-13-20)21-14-10-19(4)11-15-21/h8-15H,6-7,16-17H2,1-5H3
• InChIKey: TVXUTXXXFGLXBA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane?

The IUPAC name of diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane (CID 123314514) is diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane.

What is the SMILES notation for diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane?

The canonical SMILES for diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane is CCO[Si](OCC)(OCCO[Si](OC)(c1ccc(C)cc1)c1ccc(C)cc1)c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane?

The InChIKey is TVXUTXXXFGLXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5O5Si2/c1-6-34-39(35-7-2,27-25(31)23(29)22(28)24(30)26(27)32)37-17-16-36-38(33-5,20-12-8-18(3)9-13-20)21-14-10-19(4)11-15-21/h8-15H,6-7,16-17H2,1-5H3.

What are the key properties of diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane?

diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane has a molecular weight of 586.70 g/mol, XLogP of 4.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethoxy-[2-[methoxy-bis(4-methylphenyl)silyl]oxyethoxy]-(2,3,4,5,6-pentafluorophenyl)silane is sourced from PubChem (CID 123314514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).