2-phenyl-4-(trichloromethyl)-7,11-dioxa-1,3,5-triaza-6$l^{5}-phosphaspiro[5.5]undeca-1,3,5-triene

• ChemBase ID: 80134
• Molecular Formular: C12H11Cl3N3O2P
• Molecular Mass: 366.567401
• Monoisotopic Mass: 364.96544628
• SMILES: P12(=NC(=NC(=N1)c1ccccc1)C(Cl)(Cl)Cl)OCCCO2
• Canonical SMILES: ClC(C1=NC(=NP2(=N1)OCCCO2)c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C12H11Cl3N3O2P/c13-12(14,15)11-16-10(9-5-2-1-3-6-9)17-21(18-11)19-7-4-8-20-21/h1-3,5-6H,4,7-8H2
• InChIKey: HBULSJVYFODPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-(trichloromethyl)-7,11-dioxa-1,3,5-triaza-6$l^{5}-phosphaspiro[5.5]undeca-1,3,5-triene
• IUPAC Traditional name: 2-phenyl-4-(trichloromethyl)-7,11-dioxa-1,3,5-triaza-6$l^{5}-phosphaspiro[5.5]undeca-1,3,5-triene
• Synonyms: 2-phenyl-4-(trichloromethyl)-7,11-dioxa-1,3,5-triaza-6lambda~5~-phosphaspiro[5.5]undeca-1,3,5-triene

Database IDs

• MDL Number: MFCD00549227
• PubChem SID: 162067254
• PubChem CID: 619076

CALCULATED PROPERTIES

• Polarizability: 32.41459 Å^3
• Polar Surface Area: 55.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5326269
• LogD (pH = 7.4): 2.532627
• Log P: 2.532627
• Molar Refractivity: 84.6365 cm^3