tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane

C37H40FO2PSi — CID 68936699

IUPACtert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane
SMILESC=C1[C@@H](F)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H40FO2PSi/c1-29-35(38)27-30(25-26-41(39,31-17-9-5-10-18-31)32-19-11-6-12-20-32)28-36(29)40-42(37(2,3)4,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-25,35-36H,1,26-28H2,2-4H3/b30-25-/t35-,36+/m0/s1
InChIKeyFACXROLNJXLVIU-LJKFWDAXSA-N
MW594.78 g/mol
LogP7.56
Rot. Bonds8

About tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane

tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane (PubChem CID 68936699) has the molecular formula C37H40FO2PSi and a molecular weight of 594.78 g/mol. Its IUPAC name is tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane
PubChem CID68936699
Molecular FormulaC37H40FO2PSi
Molecular Weight594.78 g/mol
Exact Mass594.25
IUPAC Nametert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane
SMILESC=C1[C@@H](F)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H40FO2PSi/c1-29-35(38)27-30(25-26-41(39,31-17-9-5-10-18-31)32-19-11-6-12-20-32)28-36(29)40-42(37(2,3)4,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-25,35-36H,1,26-28H2,2-4H3/b30-25-/t35-,36+/m0/s1
InChIKeyFACXROLNJXLVIU-LJKFWDAXSA-N
XLogP7.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane (CID 68936699) is tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane is C=C1[C@@H](F)C/C(=C/CP(=O)(c2ccccc2)c2ccccc2)C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane?
The InChIKey is FACXROLNJXLVIU-LJKFWDAXSA-N. The full InChI is InChI=1S/C37H40FO2PSi/c1-29-35(38)27-30(25-26-41(39,31-17-9-5-10-18-31)32-19-11-6-12-20-32)28-36(29)40-42(37(2,3)4,33-21-13-7-14-22-33)34-23-15-8-16-24-34/h5-25,35-36H,1,26-28H2,2-4H3/b30-25-/t35-,36+/m0/s1.
What are the key properties of tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane?
tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane has a molecular weight of 594.78 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,3S,5E)-5-(2-diphenylphosphorylethylidene)-3-fluoro-2-methylidenecyclohexyl]oxy-diphenylsilane is sourced from PubChem (CID 68936699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).