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

• ChemBase ID: 93090
• Molecular Formular: C24H18F36N3O6P3
• Molecular Mass: 1221.2800182
• Monoisotopic Mass: 1220.98336112
• SMILES: P1(=NP(=NP(=N1)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(COP1(=NP(=NP(=N1)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)OCC(C(C(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C24H18F36N3O6P3/c25-7(26)19(49,50)13(37,38)1-64-70(65-2-14(39,40)20(51,52)8(27)28)61-71(66-3-15(41,42)21(53,54)9(29)30,67-4-16(43,44)22(55,56)10(31)32)63-72(62-70,68-5-17(45,46)23(57,58)11(33)34)69-6-18(47,48)24(59,60)12(35)36/h7-12H,1-6H2
• InChIKey: OCYVNAZWWWLIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis(2,2,3,3,4,4-hexafluorobutoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• IUPAC Traditional name: hexakis(2,2,3,3,4,4-hexafluorobutoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• Synonyms: Hexakis(2,2,3,3,4,4-hexafluorobutoxy)phosphazene; Hexakis(1H,1H,4H-perfluorobutoxy)phosphazene

Database IDs

• PubChem SID: 162104883
• PubChem CID: 51342023

CALCULATED PROPERTIES

• Acid pKa: 19.15421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.051816
• LogD (pH = 7.4): 11.051817
• Log P: 11.051817
• Molar Refractivity: 156.348 cm^3
• Polarizability: 60.162777 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 180-183°C/1mm

Safety Information

• Storage Warning: Irritant