33,45-Ditert-butyl-3,29-dioxa-6,7,8,12,20,24,25,26-octazanonacyclo[29.15.7.15,8.114,18.124,27.137,41.148,52.02,43.030,35]octapentaconta-1,5(58),6,14(57),15,17,25,27(56),30,32,34,37,40,43,45,48,51-heptadecaene-13,19,39,50,54,55-hexone | 1388681-32-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 33,45-Ditert-butyl-3,29-dioxa-6,7,8,12,20,24,25,26-octazanonacyclo[29.15.7.15,8.114,18.124,27.137,41.148,52.02,43.030,35]octapentaconta-1,5(58),6,14(57),15,17,25,27(56),30,32,34,37,40,43,45,48,51-heptadecaene-13,19,39,50,54,55-hexone
• 英文别名: 33,45-ditert-butyl-3,29-dioxa-6,7,8,12,20,24,25,26-octazanonacyclo[29.15.7.15,8.114,18.124,27.137,41.148,52.02,43.030,35]octapentaconta-1,5(58),6,14(57),15,17,25,27(56),30,32,34,37,40,43,45,48,51-heptadecaene-13,19,39,50,54,55-hexone
• CAS: 1388681-32-0
• 化学式: C₅₆H₅₈N₈O₈
• 分子量: 971.125
• InChiKey: KBQPBOUWAQOWAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  72
• 可旋转键数：
  2
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  206
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  33,39,45,50-Tetratert-butyl-54,55-dihydroxy-3,29-dioxa-6,7,8,12,20,24,25,26-octazanonacyclo[29.15.7.15,8.114,18.124,27.137,41.148,52.02,43.030,35]octapentaconta-1,5(58),6,14,16,18(57),25,27(56),30,32,34,37(55),38,40,43,45,48,50,52(54)-nonadecaene-13,19-dione 在 三氟乙酸 、 thallium(III) trifluoroacetate 作用下， 反应 48.0h， 以84%的产率得到33,45-Ditert-butyl-3,29-dioxa-6,7,8,12,20,24,25,26-octazanonacyclo[29.15.7.15,8.114,18.124,27.137,41.148,52.02,43.030,35]octapentaconta-1,5(58),6,14(57),15,17,25,27(56),30,32,34,37,40,43,45,48,51-heptadecaene-13,19,39,50,54,55-hexone
  参考文献：
  名称：

  Ion-Pair Recognition by a Heteroditopic Triazole-Containing Receptor

  摘要：

  AbstractA new heteroditopic calix[4]diquinone triazole containing receptor capable of recognising both cations and anions through Lewis base and CH hydrogen‐bonding modes, respectively, of the triazole motif has been prepared. This ion‐pair receptor cooperatively binds halide/monovalent‐cation combinations in an aqueous mixture, with selectivity trends being established by 1H NMR and UV/Vis spectroscopy. Cation binding by the calix[4]diquinone oxygen and triazole nitrogen donors enhances the strength of the halide complexation at the isophthalamide recognition site of the receptor. Conversely, anions bound in the receptor’s isophthalamide cavity enhance cation recognition. 1H NMR investigations in solution suggest that the receptor’s triazole motifs are capable of coordinating simultaneously to both cation and anion guest species. Solid‐state X‐ray crystallographic structural analysis of a variety of receptor ion‐pair adducts further demonstrates the dual cation–anion binding role of the triazole group.

  DOI：

  10.1002/chem.201200251

文献信息

• Ion-Pair Recognition by a Heteroditopic Triazole-Containing Receptor
  作者：Simon C. Picot、Benjamin R. Mullaney、Paul D. Beer

  DOI：10.1002/chem.201200251

  日期：2012.5.14

  AbstractA new heteroditopic calix[4]diquinone triazole containing receptor capable of recognising both cations and anions through Lewis base and CH hydrogen‐bonding modes, respectively, of the triazole motif has been prepared. This ion‐pair receptor cooperatively binds halide/monovalent‐cation combinations in an aqueous mixture, with selectivity trends being established by 1H NMR and UV/Vis spectroscopy. Cation binding by the calix[4]diquinone oxygen and triazole nitrogen donors enhances the strength of the halide complexation at the isophthalamide recognition site of the receptor. Conversely, anions bound in the receptor’s isophthalamide cavity enhance cation recognition. 1H NMR investigations in solution suggest that the receptor’s triazole motifs are capable of coordinating simultaneously to both cation and anion guest species. Solid‐state X‐ray crystallographic structural analysis of a variety of receptor ion‐pair adducts further demonstrates the dual cation–anion binding role of the triazole group.