2,2,4-triphenoxy-6-(trichloromethyl)-1,3,2$l^{5}-diazaphosphinine-5-carbonitrile

• ChemBase ID: 81988
• Molecular Formular: C23H15Cl3N3O3P
• Molecular Mass: 518.716261
• Monoisotopic Mass: 516.99166103
• SMILES: P1(=NC(=C(C(=N1)C(Cl)(Cl)Cl)C#N)Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: N#CC1=C(Oc2ccccc2)N=P(N=C1C(Cl)(Cl)Cl)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C23H15Cl3N3O3P/c24-23(25,26)21-20(16-27)22(30-17-10-4-1-5-11-17)29-33(28-21,31-18-12-6-2-7-13-18)32-19-14-8-3-9-15-19/h1-15H
• InChIKey: XTNAQXNICPSHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-triphenoxy-6-(trichloromethyl)-1,3,2$l^{5}-diazaphosphinine-5-carbonitrile
• IUPAC Traditional name: 2,2,4-triphenoxy-6-(trichloromethyl)-1,3,2$l^{5}-diazaphosphinine-5-carbonitrile
• Synonyms: 2,2,4-triphenoxy-6-(trichloromethyl)-1,3,2lambda~5~-diazaphosphinine-5-carbonitrile

Database IDs

• MDL Number: MFCD00196035
• PubChem SID: 162069107
• PubChem CID: 2777987

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.26557
• LogD (pH = 7.4): 7.26557
• Log P: 7.26557
• Molar Refractivity: 139.4835 cm^3
• Polarizability: 49.860653 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false