(t-butylcalix[4]arene-4H)(Me2)(C6H3(CN)2)2 | 877210-70-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (t-butylcalix[4]arene-4H)(Me2)(C6H3(CN)2)2
• 英文别名: 4-[[5,11,17,23-Tetratert-butyl-27-(3,4-dicyanophenoxy)-26,28-dimethoxy-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]benzene-1,2-dicarbonitrile；4-[[5,11,17,23-tetratert-butyl-27-(3,4-dicyanophenoxy)-26,28-dimethoxy-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]benzene-1,2-dicarbonitrile
• CAS: 877210-70-3
• 化学式: C₆₂H₆₄N₄O₄
• 分子量: 929.215
• InChiKey: SLZITXZXZAVWFB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.2
• 重原子数：
  70
• 可旋转键数：
  10
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  132
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  zinc(II) acetate dihydrate 、 (t-butylcalix[4]arene-4H)(Me2)(C6H3(CN)2)2 以 N,N-二甲基甲酰胺 为溶剂， 以17%的产率得到
  参考文献：
  名称：

  Synthesis, characterization and electrochemical properties of novel metal free and zinc(II) phthalocyanines of ball and clamshell types

  摘要：

  The phthalodinitrile derivative I was prepared by the reaction of 4-nitrophthalonitrile and 1,3-dimethoxy-4-tert-butylcalix[4]arene in dry dimethylsulfoxide as the solvent, in the presence of the base K2CO3, by nucleophilic substitution of an activated nitro group in an aromatic ring. The tetramerization of compound I gave a binuclear zinc(II) phthalocyanine and a metal-free phthalocyanine of the ball type, 2 and 3, respectively. Its condensation with 4,5-bis(hexylthio)phthalonitrile results in a binuclear plithalocyanine of the clamshell type, 4. The newly synthesized compounds were characterized by elemental analysis, UV-Vis, IR, MS and H-1 NMR spectra. The electronic spectra exhibit an intense pi -> pi* transition with characteristic Q and B bands of the phthalocyanine core. The electrochemical properties of 2-4 were examined by cyclic voltammetry in non-aqueous media. The voltammetric results showed that while there is no considerable interaction between the two phthalocyanine rings in 4, the splitting of a molecular orbital occurs as a result of the strong interaction between the phthalocyanine rings in 2 and 3. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.05.028
• 作为产物：
  描述：

  4-硝基邻苯二甲腈 、 1,3-二甲氧基-4-叔丁基杯芳烃 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 76.0h， 以87%的产率得到(t-butylcalix[4]arene-4H)(Me2)(C6H3(CN)2)2
  参考文献：
  名称：

  新型球形四叔丁基杯[4]芳烃桥联双核锌酞菁的合成，表征以及电，电化学和气敏特性。

  摘要：

  1,3二甲氧基-4-叔丁基杯[4]芳烃已用于合成新型的球形二聚锌（II）酞菁锌[Zn2Pc2（tbca）4]，具有混合价态行为和非阿累尼乌斯类型依赖性电导率。

  DOI：

  10.1039/b510225a

文献信息

• Synthesis, characterization and electrochemical properties of novel metal free and zinc(II) phthalocyanines of ball and clamshell types
  作者：T. Ceyhan、A. Altındal、A.R. Özkaya、Ö. Çelikbıçak、B. Salih、M. Kemal Erbil、Ö. Bekaroğlu

  DOI：10.1016/j.poly.2007.05.028

  日期：2007.9

  The phthalodinitrile derivative I was prepared by the reaction of 4-nitrophthalonitrile and 1,3-dimethoxy-4-tert-butylcalix[4]arene in dry dimethylsulfoxide as the solvent, in the presence of the base K2CO3, by nucleophilic substitution of an activated nitro group in an aromatic ring. The tetramerization of compound I gave a binuclear zinc(II) phthalocyanine and a metal-free phthalocyanine of the ball type, 2 and 3, respectively. Its condensation with 4,5-bis(hexylthio)phthalonitrile results in a binuclear plithalocyanine of the clamshell type, 4. The newly synthesized compounds were characterized by elemental analysis, UV-Vis, IR, MS and H-1 NMR spectra. The electronic spectra exhibit an intense pi -> pi* transition with characteristic Q and B bands of the phthalocyanine core. The electrochemical properties of 2-4 were examined by cyclic voltammetry in non-aqueous media. The voltammetric results showed that while there is no considerable interaction between the two phthalocyanine rings in 4, the splitting of a molecular orbital occurs as a result of the strong interaction between the phthalocyanine rings in 2 and 3. (c) 2007 Elsevier Ltd. All rights reserved.
• Synthesis, characterization, and electrical, electrochemical and gas sensing properties of a novel ball-type four t-butylcalix[4]arene bridged binuclear zinc(<scp>ii</scp>) phthalocyanine
  作者：Tanju Ceyhan、Ahmet Altindal、Ali Riza Özkaya、Mehmet K. Erbil、Bekir Salih、Özer Bekaroğlu

  DOI：10.1039/b510225a

  日期：——

  1,3 dimethoxy-4-t-butylcalix[4]arene has been used to synthesize a novel ball-type dimeric zinc(II) phthalocyanine, [Zn2Pc2(tbca)4] that exhibits mixed-valence behaviour and non-Arrhenius type dependence of conductivity.

  1,3二甲氧基-4-叔丁基杯[4]芳烃已用于合成新型的球形二聚锌（II）酞菁锌[Zn2Pc2（tbca）4]，具有混合价态行为和非阿累尼乌斯类型依赖性电导率。