hexakis(2,2,3,3-tetrafluoropropoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine

• ChemBase ID: 93488
• Molecular Formular: C18H18F24N3O6P3
• Molecular Mass: 921.2349798
• Monoisotopic Mass: 921.00252248
• SMILES: N1=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)N=P(OCC(C(F)F)(F)F)(N=P1(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(F)(F)C(F)F
• Canonical SMILES: FC(C(COP1(=NP(=NP(=N1)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)OCC(C(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C18H18F24N3O6P3/c19-7(20)13(31,32)1-46-52(47-2-14(33,34)8(21)22)43-53(48-3-15(35,36)9(23)24,49-4-16(37,38)10(25)26)45-54(44-52,50-5-17(39,40)11(27)28)51-6-18(41,42)12(29)30/h7-12H,1-6H2
• InChIKey: WAVNXLRSYAMQNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis(2,2,3,3-tetrafluoropropoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• IUPAC Traditional name: hexakis(2,2,3,3-tetrafluoropropoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• Synonyms: Hexakis(1H,1H,3H-perfluoropropoxy)phosphazene 97%

Database IDs

• CAS Number: 58943-98-9
• MDL Number: MFCD00798140
• PubChem SID: 162080173
• PubChem CID: 2775076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.8479595
• LogD (pH = 7.4): 6.8479605
• Log P: 6.8479605
• Molar Refractivity: 128.34 cm^3
• Polarizability: 48.872005 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 174-176°C/2mm

Safety Information

• Storage Warning: Irritant