| 1355162-74-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• CAS: 1355162-74-1
• 化学式: C₇₂H₇₄N₄O₉
• 分子量: 1139.4
• InChiKey: IWZBLQAUVPQRCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.12
• 重原子数：
  85.0
• 可旋转键数：
  16.0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  146.23
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  、 丙酮 在 三氟化硼乙醚 作用下， 反应 2.0h， 以15%的产率得到1,57,62,62,71,71-Hexamethyl-6,9,23,26,29,32,35,49,52-nonaoxa-76,77,78,79-tetrazatetradecacyclo[55.9.9.22,5.253,56.111,37.121,47.158,61.163,66.167,70.172,75.010,15.017,22.036,41.043,48]pentaoctaconta-2(85),3,5(84),10(15),11,13,17(22),18,20,36,38,40,43,45,47,53(81),54,56(80),58,60,63,65,67,69,72,74-hexacosaene
  参考文献：
  名称：

  Controlling Cesium Cation Recognition via Cation Metathesis within an Ion Pair Receptor

  摘要：

  Ion pair receptor 3 bearing an anion binding site and multiple cation binding sites has been synthesized and shown to function in a novel binding-release cycle that does not necessarily require displacement to effect release. The receptor forms stable complexes with the test cesium salts, CsCl and CsNO3, in solution (10% methanol-d(4) in chloroform-d) as inferred from H-1 NMR spectroscopic analyses. The addition of KClO4 to these cesium salt complexes leads to a novel type of cation metathesis in which the "exchanged" cations occupy different binding sites. Specifically, K+ becomes bound at the expense of the Cs+ cation initially present in the complex. Under liquid liquid conditions, receptor 3 is able to extract CsNO3 and CsCl from an aqueous D2O layer into nitrobenzene-d(5) as inferred from H-1 NMR spectroscopic analyses and radiotracer measurements. The Cs+ cation of the CsNO3 extracted into the nitrobenzene phase by receptor 3 may be released into the aqueous phase by contacting the loaded nitrobenzene phase with an aqueous KClO4 solution. Additional exposure of the nitrobenzene layer to chloroform and water gives 3 in its uncomplexed, ion-free form. This allows receptor 3 to be recovered for subsequent use. Support for the underlying complexation chemistry came from single-crystal X-ray diffraction analyses and gas-phase energy-minimization studies.

  DOI：

  10.1021/ja209706x
• 作为产物：
  描述：

  1-[4-(2-羟基乙氧基)苯基]乙酮 在 caesium carbonate 、 三氟乙酸 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 7.0h， 生成
  参考文献：
  名称：

  Controlling Cesium Cation Recognition via Cation Metathesis within an Ion Pair Receptor

  摘要：

  Ion pair receptor 3 bearing an anion binding site and multiple cation binding sites has been synthesized and shown to function in a novel binding-release cycle that does not necessarily require displacement to effect release. The receptor forms stable complexes with the test cesium salts, CsCl and CsNO3, in solution (10% methanol-d(4) in chloroform-d) as inferred from H-1 NMR spectroscopic analyses. The addition of KClO4 to these cesium salt complexes leads to a novel type of cation metathesis in which the "exchanged" cations occupy different binding sites. Specifically, K+ becomes bound at the expense of the Cs+ cation initially present in the complex. Under liquid liquid conditions, receptor 3 is able to extract CsNO3 and CsCl from an aqueous D2O layer into nitrobenzene-d(5) as inferred from H-1 NMR spectroscopic analyses and radiotracer measurements. The Cs+ cation of the CsNO3 extracted into the nitrobenzene phase by receptor 3 may be released into the aqueous phase by contacting the loaded nitrobenzene phase with an aqueous KClO4 solution. Additional exposure of the nitrobenzene layer to chloroform and water gives 3 in its uncomplexed, ion-free form. This allows receptor 3 to be recovered for subsequent use. Support for the underlying complexation chemistry came from single-crystal X-ray diffraction analyses and gas-phase energy-minimization studies.

  DOI：

  10.1021/ja209706x