hexakis[(2,2,3,3,4,4,5,5-octafluoropentyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine

• ChemBase ID: 93129
• Molecular Formular: C30H18F48N3O6P3
• Molecular Mass: 1521.3250566
• Monoisotopic Mass: 1520.96419976
• SMILES: N1=P(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)N=P(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(N=P1(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
• Canonical SMILES: FC(C(C(C(COP1(=NP(=NP(=N1)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C30H18F48N3O6P3/c31-7(32)19(55,56)25(67,68)13(43,44)1-82-88(83-2-14(45,46)26(69,70)20(57,58)8(33)34)79-89(84-3-15(47,48)27(71,72)21(59,60)9(35)36,85-4-16(49,50)28(73,74)22(61,62)10(37)38)81-90(80-88,86-5-17(51,52)29(75,76)23(63,64)11(39)40)87-6-18(53,54)30(77,78)24(65,66)12(41)42/h7-12H,1-6H2
• InChIKey: TYEUBAWEDRQJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16059-16-8
• MDL Number: MFCD00798142
• PubChem SID: 162079814
• PubChem CID: 2775070

CALCULATED PROPERTIES

• Acid pKa: 19.090567
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 15.255672
• LogD (pH = 7.4): 15.255672
• Log P: 15.255672
• Molar Refractivity: 184.356 cm^3
• Polarizability: 71.5381 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 14-16°C
• Boiling Point: 203-207°C/0.25mm

Safety Information

• Storage Warning: Irritant