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

C27H36FO2PSi — CID 87493971

IUPACtert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](F)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H36FO2PSi/c1-21-22(19-23(28)20-26(21)30-32(5,6)27(2,3)4)17-18-31(29,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-17,23,26H,1,18-20H2,2-6H3/b22-17-/t23-,26+/m1/s1
InChIKeyFIIXPIDHLFFHDN-LQBLIBPBSA-N
MW470.64 g/mol
LogP7.01
Rot. Bonds6

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

tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane (PubChem CID 87493971) has the molecular formula C27H36FO2PSi and a molecular weight of 470.64 g/mol. Its IUPAC name is tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane
PubChem CID87493971
Molecular FormulaC27H36FO2PSi
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Nametert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane
SMILESC=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](F)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H36FO2PSi/c1-21-22(19-23(28)20-26(21)30-32(5,6)27(2,3)4)17-18-31(29,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-17,23,26H,1,18-20H2,2-6H3/b22-17-/t23-,26+/m1/s1
InChIKeyFIIXPIDHLFFHDN-LQBLIBPBSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane (CID 87493971) is tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane is C=C1/C(=C\CP(=O)(c2ccccc2)c2ccccc2)C[C@@H](F)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane?
The InChIKey is FIIXPIDHLFFHDN-LQBLIBPBSA-N. The full InChI is InChI=1S/C27H36FO2PSi/c1-21-22(19-23(28)20-26(21)30-32(5,6)27(2,3)4)17-18-31(29,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-17,23,26H,1,18-20H2,2-6H3/b22-17-/t23-,26+/m1/s1.
What are the key properties of tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane?
tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane has a molecular weight of 470.64 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3Z,5R)-3-(2-diphenylphosphorylethylidene)-5-fluoro-2-methylidenecyclohexyl]oxy-dimethylsilane is sourced from PubChem (CID 87493971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).