triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane

C36H39FO2Si — CID 134954050

IUPACtriethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane
SMILESCC[Si](CC)(CC)OC(=Cc1ccc(F)cc1)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39FO2Si/c1-4-40(5-2,6-3)39-35(29-30-24-26-34(37)27-25-30)23-16-28-38-36(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-27,29H,4-6,28H2,1-3H3/b23-16+,35-29?
InChIKeyIZHLFVISLGEHIG-MZKMZPNASA-N
MW550.79 g/mol
LogP9.75
Rot. Bonds13

About triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane

triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane (PubChem CID 134954050) has the molecular formula C36H39FO2Si and a molecular weight of 550.79 g/mol. Its IUPAC name is triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane.

Molecular Properties

Compound Nametriethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane
PubChem CID134954050
Molecular FormulaC36H39FO2Si
Molecular Weight550.79 g/mol
Exact Mass550.27
IUPAC Nametriethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane
SMILESCC[Si](CC)(CC)OC(=Cc1ccc(F)cc1)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39FO2Si/c1-4-40(5-2,6-3)39-35(29-30-24-26-34(37)27-25-30)23-16-28-38-36(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-27,29H,4-6,28H2,1-3H3/b23-16+,35-29?
InChIKeyIZHLFVISLGEHIG-MZKMZPNASA-N
XLogP9.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane?
The IUPAC name of triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane (CID 134954050) is triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane.
What is the SMILES notation for triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane?
The canonical SMILES for triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane is CC[Si](CC)(CC)OC(=Cc1ccc(F)cc1)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane?
The InChIKey is IZHLFVISLGEHIG-MZKMZPNASA-N. The full InChI is InChI=1S/C36H39FO2Si/c1-4-40(5-2,6-3)39-35(29-30-24-26-34(37)27-25-30)23-16-28-38-36(31-17-10-7-11-18-31,32-19-12-8-13-20-32)33-21-14-9-15-22-33/h7-27,29H,4-6,28H2,1-3H3/b23-16+,35-29?.
What are the key properties of triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane?
triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane has a molecular weight of 550.79 g/mol, XLogP of 9.75, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(3E)-1-(4-fluorophenyl)-5-trityloxypenta-1,3-dien-2-yl]oxysilane is sourced from PubChem (CID 134954050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).