CAS 3830-74-8|hexakis[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine|hexakis[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-1,3,5,2$l^{5},4$l^{...

General Information

Structure

Molecular Formula

C₄₂H₁₈F₇₂N₃O₆P₃

Molecular Mass

2121.4151334

Exact Mass

2120.92587704

Charge

InChI

InChI=1S/C42H18F72N3O6P3/c43-7(44)19(67,68)31(91,92)37(103,104)25(79,80)13(55,56)1-118-124(119-2-14(57,58)26(81,82)38(105,106)32(93,94)20(69,70)8(45)46)115-125(120-3-15(59,60)27(83,84)39(107,108)33(95,96)21(71,72)9(47)48,121-4-16(61,62)28(85,86)40(109,110)34(97,98)22(73,74)10(49)50)117-126(116-124,122-5-17(63,64)29(87,88)41(111,112)35(99,100)23(75,76)11(51)52)123-6-18(65,66)30(89,90)42(113,114)36(101,102)24(77,78)12(53)54/h7-12H,1-6H2

InChIKey

LKVZJNTYGYODLD-UHFFFAOYSA-N

Canonic Smiles

FC(C(C(C(C(C(COP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(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

Isomeric Smiles

FC(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)OCC(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)OCC(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

Calculated Properties

JChem

Acid pKa

19.087809

H Acceptors

H Donor

LogD (pH = 5.5)

23.663385

LogD (pH = 7.4)

23.663385

Log P

23.663385