2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane

C25H23OPSi — CID 102360951

IUPAC2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(C#CP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23OPSi/c1-28(2,3)21-19-23-16-14-22(15-17-23)18-20-27(26,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17H,1-3H3
InChIKeyWTIUWGREPCWGLX-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.24
Rot. Bonds2

About 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane

2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane (PubChem CID 102360951) has the molecular formula C25H23OPSi and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane
PubChem CID102360951
Molecular FormulaC25H23OPSi
Molecular Weight398.52 g/mol
Exact Mass398.13
IUPAC Name2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#Cc1ccc(C#CP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23OPSi/c1-28(2,3)21-19-23-16-14-22(15-17-23)18-20-27(26,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17H,1-3H3
InChIKeyWTIUWGREPCWGLX-UHFFFAOYSA-N
XLogP5.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane (CID 102360951) is 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane is C[Si](C)(C)C#Cc1ccc(C#CP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane?
The InChIKey is WTIUWGREPCWGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23OPSi/c1-28(2,3)21-19-23-16-14-22(15-17-23)18-20-27(26,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17H,1-3H3.
What are the key properties of 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane?
2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane has a molecular weight of 398.52 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-diphenylphosphorylethynyl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 102360951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).