Ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetrakis(2-naphthalen-1-ylethynyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate | 1581709-16-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetrakis(2-naphthalen-1-ylethynyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
• 英文别名: ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetrakis(2-naphthalen-1-ylethynyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
• CAS: 1581709-16-1
• 化学式: C₉₂H₇₂O₁₂
• 分子量: 1369.58
• InChiKey: CVFWGNQCUHPQHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.8
• 重原子数：
  104
• 可旋转键数：
  28
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  142
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  1-乙炔基萘 、 tetraethyl 2,2',2'',2'''-((15,35,55,75-tetraiodo-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,32,52,72-tetrayl)tetrakis(oxy))tetraacetate 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 以84%的产率得到Ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetrakis(2-naphthalen-1-ylethynyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
  参考文献：
  名称：

  Synthesis of a deep cavity calix[4]arene by fourfold Sonogashira cross-coupling reaction and selective fluorescent recognition toward p-nitrophenol

  摘要：

  A new tetranaphthyl-calix[4]arene (C4N4) was synthesized by a fourfold Sonogashira cross-coupling reaction, and exhibited high affinity and selectivity for p-nitrophenol (3c) by fluorescence spectroscopy. The NMR, AFM, IR. MALDI-TOF mass spectroscopy, and computational calculations revealed the formation of a host-guest complex driven by pi-pi stacking interactions. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.02.029