hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine

• ChemBase ID: 93183
• Molecular Formular: C48H12F90N3O6P3
• Molecular Mass: 2529.402951
• Monoisotopic Mass: 2528.85018481
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COP1(=NP(=NP(=N1)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(COP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C48H12F90N3O6P3/c49-7(50,13(61,62)19(73,74)25(85,86)31(97,98)37(109,110)43(121,122)123)1-142-148(143-2-8(51,52)14(63,64)20(75,76)26(87,88)32(99,100)38(111,112)44(124,125)126)139-149(144-3-9(53,54)15(65,66)21(77,78)27(89,90)33(101,102)39(113,114)45(127,128)129,145-4-10(55,56)16(67,68)22(79,80)28(91,92)34(103,104)40(115,116)46(130,131)132)141-150(140-148,146-5-11(57,58)17(69,70)23(81,82)29(93,94)35(105,106)41(117,118)47(133,134)135)147-6-12(59,60)18(71,72)24(83,84)30(95,96)36(107,108)42(119,120)48(136,137)138/h1-6H2
• InChIKey: MJLMFELZHDEELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• IUPAC Traditional name: hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• Synonyms: Hexakis(1H,1H-perfluorooctyloxy)phosphazene

Database IDs

• CAS Number: 186043-52-7
• MDL Number: MFCD00798144
• PubChem SID: 162079868
• PubChem CID: 2775075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 30.799805
• LogD (pH = 7.4): 30.799805
• Log P: 30.799805
• Molar Refractivity: 273.7182 cm^3
• Polarizability: 106.90144 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 54
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant