4-[[27-(3-Cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile | 1392509-87-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-[[27-(3-Cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
• 英文别名: 4-[[27-(3-cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
• CAS: 1392509-87-3
• 化学式: C₄₆H₄₆N₆O₄
• 分子量: 746.909
• InChiKey: NVMMFVZUXGQHRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  56
• 可旋转键数：
  14
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  120
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  25,27-bis(3-cyanopropoxy)-26,28-dihydroxycalix[4]arene 、 2-(氯甲基)-1-甲基-1H-咪唑盐酸盐 在 sodium hydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 反应 17.25h， 以51%的产率得到4-[[27-(3-Cyanopropoxy)-26,28-bis[(1-methylimidazol-2-yl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
  参考文献：
  名称：

  Synthesis and characterization of a stable copper (I) calix[4]dicyano-diimidazole complex

  摘要：

  A new calix[4]dicyano-diimidazole ligand was prepared in two steps from a de-tert-butylated calix[4]arene. The corresponding Cu (I) complex was found to be remarkably stable. The X-ray structure of the latter revealed a mixture of both monomeric-mononuclear and dimeric-dinuclear complexes. Detailed investigations on this copper complex, involving NMR (VT and DOSY), Infra-red, and MS analyses, demonstrated that the dimeric-dinuclear complexe does not exist in solution. Despite the presence of two cyano binding groups on the calixarene platform, every attempts to isolate a stable Cu(II) complex failed. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.06.065