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

• ChemBase ID: 93388
• Molecular Formular: C18H12F30N3O6P3
• Molecular Mass: 1029.177759
• Monoisotopic Mass: 1028.94599161
• SMILES: N1=P(OCC(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)F)N=P(N=P1(OCC(C(F)(F)F)(F)F)OCC(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(COP1(=NP(=NP(=N1)(OCC(C(F)(F)F)(F)F)OCC(C(F)(F)F)(F)F)(OCC(C(F)(F)F)(F)F)OCC(C(F)(F)F)(F)F)OCC(C(F)(F)F)(F)F)F
• InChI: InChI=1S/C18H12F30N3O6P3/c19-7(20,13(31,32)33)1-52-58(53-2-8(21,22)14(34,35)36)49-59(54-3-9(23,24)15(37,38)39,55-4-10(25,26)16(40,41)42)51-60(50-58,56-5-11(27,28)17(43,44)45)57-6-12(29,30)18(46,47)48/h1-6H2
• InChIKey: UFNLQPBQHDVESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 429-18-5
• MDL Number: MFCD00798141
• PubChem SID: 162080073
• PubChem CID: 2775072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.780523
• LogD (pH = 7.4): 9.780523
• Log P: 9.780523
• Molar Refractivity: 133.6782 cm^3
• Polarizability: 49.64294 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 14-16°C
• Boiling Point: 120-122°C/2.5mm

Safety Information

• Storage Warning: Irritant