hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine

• ChemBase ID: 99499
• Molecular Formular: C54H18F96N3O6P3
• Molecular Mass: 2721.5052102
• Monoisotopic Mass: 2720.88755432
• SMILES: FC(F)C(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)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(COP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C54H18F96N3O6P3/c55-7(56)19(79,80)31(103,104)43(127,128)49(139,140)37(115,116)25(91,92)13(67,68)1-154-160(155-2-14(69,70)26(93,94)38(117,118)50(141,142)44(129,130)32(105,106)20(81,82)8(57)58)151-161(156-3-15(71,72)27(95,96)39(119,120)51(143,144)45(131,132)33(107,108)21(83,84)9(59)60,157-4-16(73,74)28(97,98)40(121,122)52(145,146)46(133,134)34(109,110)22(85,86)10(61)62)153-162(152-160,158-5-17(75,76)29(99,100)41(123,124)53(147,148)47(135,136)35(111,112)23(87,88)11(63)64)159-6-18(77,78)30(101,102)42(125,126)54(149,150)48(137,138)36(113,114)24(89,90)12(65)66/h7-12H,1-6H2
• InChIKey: ZVDUXGKGHNHXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• IUPAC Traditional name: hexakis[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• Synonyms: Hexakis(1H,1H,9H-perfluorononyloxy)phosphazene

Database IDs

• CAS Number: 186043-67-4
• MDL Number: MFCD07784334
• PubChem SID: 162085764
• PubChem CID: 45075663

CALCULATED PROPERTIES

• Acid pKa: 19.087809
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 32.0711
• LogD (pH = 7.4): 32.0711
• Log P: 32.0711
• Molar Refractivity: 296.388 cm^3
• Polarizability: 117.33138 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 60
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant