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

• ChemBase ID: 93340
• Molecular Formular: C42H18F72N3O6P3
• Molecular Mass: 2121.4151334
• Monoisotopic Mass: 2120.92587704
• 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
• Canonical 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
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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$l^{5}-triazatriphosphinine
• IUPAC Traditional name: hexakis[(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)oxy]-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• Synonyms: Hexakis(1H,1H,7H-perfluoroheptoxy)phosphazene 97%

Database IDs

• CAS Number: 3830-74-8
• MDL Number: MFCD00798143
• PubChem SID: 162080025
• PubChem CID: 2775073

CALCULATED PROPERTIES

• Acid pKa: 19.087809
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 23.663385
• LogD (pH = 7.4): 23.663385
• Log P: 23.663385
• Molar Refractivity: 240.372 cm^3
• Polarizability: 94.40079 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 28-32°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant