tris(5λ5,12λ5,19λ5,26λ5-tetraazaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(28),2,4,7,9,12,14,16,18,21,23,26,29,31,33,35,37,39-octadecaene-5,12,19,26-tetrakis(ylium)); bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.05,69.019,24.023,28.042,47.046,51]nonahexaconta-1,3,5(69),19,21,23(28),24,26,42,44,46(51),47,49,65,67-pentadecaene); dodecakis(hexafluoro-λ5-phosphanuide)

• ChemBase编号: 128720
• 分子式: C216H228F72N12O30P12
• 平均质量: 5211.7540824
• 单一同位素质量: 5209.23860536
• SMILES: c1cc2c3cccc2OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc3c1.c1cc2c3cccc2OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc3c1.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• Canonical SMILES: c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C[n+]3ccc(c4cc[n+](C2)cc4)cc3)cc1.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C[n+]3ccc(c4cc[n+](C2)cc4)cc3)cc1.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C[n+]3ccc(c4cc[n+](C2)cc4)cc3)cc1.O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2cccc3c(OCCOCCOCCOCCOc4c5c(c(OCCOCC1)ccc5)ccc4)cccc23.O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2cccc3c(OCCOCCOCCOCCOc4c5c(c(OCCOCC1)ccc5)ccc4)cccc23.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/2C54H66O15.3C36H32N4.12F6P/c2*1-7-43-44-8-2-14-50(43)65-38-32-59-26-20-56-22-28-61-34-40-67-52-16-5-12-48-47(52)11-6-18-54(48)69-42-36-63-30-24-57-23-29-62-35-41-68-53-17-4-9-45-46(53)10-3-15-51(45)66-39-33-60-27-21-55-19-25-58-31-37-64-49(44)13-1;3*1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;12*1-7(2,3,4,5)6/h2*1-18H,19-42H2;3*1-24H,25-28H2;;;;;;;;;;;;/q;;3*+4;12*-1
• InChIKey: ROLRJLKBOAVDIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(5λ^5,12λ^5,19λ^5,26λ^5-tetraazaheptacyclo[24.2.2.2^2,^5.2^7,^1^0.2^1^2,^1^5.2^1^6,^1^9.2^2^1,^2^4]tetraconta-1(28),2,4,7,9,12,14,16,18,21,23,26,29,31,33,35,37,39-octadecaene-5,12,19,26-tetrakis(ylium)); bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.0^5,^6^9.0^1^9,^2^4.0^2^3,^2^8.0^4^2,^4^7.0^4^6,^5^1]nonahexaconta-1,3,5(69),19,21,23(28),24,26,42,44,46(51),47,49,65,67-pentadecaene); dodecakis(hexafluoro-λ^5-phosphanuide)
• IUPAC传统名: tris(5λ^5,12λ^5,19λ^5,26λ^5-tetraazaheptacyclo[24.2.2.2^2,^5.2^7,^1^0.2^1^2,^1^5.2^1^6,^1^9.2^2^1,^2^4]tetraconta-1(28),2,4,7,9,12,14,16,18,21,23,26,29,31,33,35,37,39-octadecaene-5,12,19,26-tetrakis(ylium)); bis(6,9,12,15,18,29,32,35,38,41,52,55,58,61,64-pentadecaoxaheptacyclo[63.4.0.0^5,^6^9.0^1^9,^2^4.0^2^3,^2^8.0^4^2,^4^7.0^4^6,^5^1]nonahexaconta-1,3,5(69),19,21,23(28),24,26,42,44,46(51),47,49,65,67-pentadecaene); dodecakis(hexafluoro-λ^5-phosphanuide)
• 别名: Olympiadane

登记号

• CAS号: 158394-29-7
• PubChem SID: 162223026
• PubChem CID: 71308249
• Chemspider ID: 26000999
• 维基百科标题: Olympiadane

理论计算性质

• 质子受体: 15
• 质子供体: 0
• LogD (pH = 5.5): 7.0047855
• LogD (pH = 7.4): 7.0047855
• Log P: 7.0047855
• 摩尔折射率: 259.7883 cm^3
• 极化性: 105.792336 Å^3
• 极化表面积: 138.45 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false