7,45,52-Trimethoxy-9,12,40,43,53,56-hexaoxa-22,25,28,30-tetraza-29-phosphatetradecacyclo[26.24.13.38,47.225,30.113,17.116,20.132,36.135,39.144,48.157,61.160,64.03,50.022,29.05,70]heptaheptaconta-1(52),2,5,7,13(77),14,16,18,20(76),32(73),33,35,37,39(72),44,46,48(68),50,57(67),58,60,62,64(66),70-tetracosaene | 1500116-25-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 7,45,52-Trimethoxy-9,12,40,43,53,56-hexaoxa-22,25,28,30-tetraza-29-phosphatetradecacyclo[26.24.13.38,47.225,30.113,17.116,20.132,36.135,39.144,48.157,61.160,64.03,50.022,29.05,70]heptaheptaconta-1(52),2,5,7,13(77),14,16,18,20(76),32(73),33,35,37,39(72),44,46,48(68),50,57(67),58,60,62,64(66),70-tetracosaene
• CAS: 1500116-25-5
• 化学式: C₆₉H₆₉N₄O₉P
• 分子量: 1129.3
• InChiKey: YHGGVUSWGKPOTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.3
• 重原子数：
  83
• 可旋转键数：
  3
• 环数：
  31.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  96
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  7,45,52-Trimethoxy-9,12,40,43,53,56-hexaoxa-22,25,28,30-tetraza-29-phosphatetradecacyclo[26.24.13.38,47.225,30.113,17.116,20.132,36.135,39.144,48.157,61.160,64.03,50.022,29.05,70]heptaheptaconta-1(52),2,5,7,13(77),14,16,18,20(76),32(73),33,35,37,39(72),44,46,48(68),50,57(67),58,60,62,64(66),70-tetracosaene 在 2,8,9-三甲基-2,5,8,9-四氮杂-1-磷双环(3,3,3)十一烷 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Superbases in Confined Space: Control of the Basicity and Reactivity of the Proton Transfer

  摘要：

  Endohedral functionalization of the molecular cavity of host molecules is in high demand in many areas of supramolecular chemistry. When highly reactive species are incarcerated in the confined space of a molecular cavity, deep changes of their chemical properties are expected. Here, we show that the superbasic properties of proazaphosphatranes can be improved in the confined space of the molecular cavity of hemicryptophane hosts. A general and modular procedure is described to prepare supramolecular superbases with various cavity sizes. The rate of proton transfer is strongly dependent on the shape and size of the inner cavity of the designed superbasic structure. Kinetic and thermodynamic data are strongly correlated to the space available around the basic center as revealed by the X-ray molecular structures analyses.

  DOI：

  10.1021/ja409444s
• 作为产物：
  描述：

  在 2,8,9-三甲基-2,5,8,9-四氮杂-1-磷双环(3,3,3)十一烷 作用下， 以 乙腈 为溶剂， 生成 7,45,52-Trimethoxy-9,12,40,43,53,56-hexaoxa-22,25,28,30-tetraza-29-phosphatetradecacyclo[26.24.13.38,47.225,30.113,17.116,20.132,36.135,39.144,48.157,61.160,64.03,50.022,29.05,70]heptaheptaconta-1(52),2,5,7,13(77),14,16,18,20(76),32(73),33,35,37,39(72),44,46,48(68),50,57(67),58,60,62,64(66),70-tetracosaene
  参考文献：
  名称：

  Superbases in Confined Space: Control of the Basicity and Reactivity of the Proton Transfer

  摘要：

  Endohedral functionalization of the molecular cavity of host molecules is in high demand in many areas of supramolecular chemistry. When highly reactive species are incarcerated in the confined space of a molecular cavity, deep changes of their chemical properties are expected. Here, we show that the superbasic properties of proazaphosphatranes can be improved in the confined space of the molecular cavity of hemicryptophane hosts. A general and modular procedure is described to prepare supramolecular superbases with various cavity sizes. The rate of proton transfer is strongly dependent on the shape and size of the inner cavity of the designed superbasic structure. Kinetic and thermodynamic data are strongly correlated to the space available around the basic center as revealed by the X-ray molecular structures analyses.

  DOI：

  10.1021/ja409444s