| 130326-42-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• CAS: 130326-42-0
• 化学式: C₆₁H₆₅N₁₁O₅
• 分子量: 1032.26
• InChiKey: DRMKQVPNRGWCIE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.27
• 重原子数：
  77.0
• 可旋转键数：
  13.0
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  214.8
• 氢给体数：
  5.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  1,3-二亚胺基异吲哚啉 、 以 various solvent(s) 为溶剂， 反应 60.0h， 以2%的产率得到1-(2'-(9',16',23'-tris(1,1-dimethylethyl)phthalocyaninoxy))-2-ethyl-2-methyl-3-(2-phthalocyaninoxy)propane
  参考文献：
  名称：

  Syntheses of monometalated and unsymmetrically substituted binuclear phthalocyanines and a pentanuclear phthalocyanine by solution and polymer support methods

  摘要：

  Binuclear phthalocyanines in which two different phthalocyanine nuclei are covalently linked through five-atom bridges, derived from 2-ethyl-2-methylpropane-1,3-diol, are prepared. In the examples, one phthalocyanine ring is always substituted with neopentoxy substituents, while the other phthalocyanine ring is unsubstituted or contains tert-butyl substituents or a neopentoxy-substituted copper phthalocyanine, constituting a binuclear phthalocyanine in which only one ring is metalated. The precursor, 2-(2-(hydroxymethyl)-2-methylbutoxy)-9,16,23-trineopentoxyphthalocyanine was prepared in solution and also by solid-phase methods, using polymer-bound trityl chloride derived from a 1% divinylbenzene-co-styrene copolymer. A metal-free pentanuclear phthalocyanine, in which four phthalocyaninyl groups are covalently bound to the four benzo groups of a central phthalocyanine nucleus, is described and characterized by FAB mass spectroscopy. In some experiments some rare examples of demetalation of some zinc phthalocyanines are noted during phthalocyanine formation. A modified flash chromatography procedure proved to be useful for separating similarly substituted mononuclear phthalocyanines.

  DOI：

  10.1021/jo00001a019
• 作为产物：
  描述：

  2-(2-((3',4'-dicyanophenoxy)methyl)-2-methylbutoxy)-9,16,23-tris(2,2-dimethylpropoxy)phthalocyanine 在 氨 、 sodium 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 以0.4 g的产率得到
  参考文献：
  名称：

  Syntheses of monometalated and unsymmetrically substituted binuclear phthalocyanines and a pentanuclear phthalocyanine by solution and polymer support methods

  摘要：

  Binuclear phthalocyanines in which two different phthalocyanine nuclei are covalently linked through five-atom bridges, derived from 2-ethyl-2-methylpropane-1,3-diol, are prepared. In the examples, one phthalocyanine ring is always substituted with neopentoxy substituents, while the other phthalocyanine ring is unsubstituted or contains tert-butyl substituents or a neopentoxy-substituted copper phthalocyanine, constituting a binuclear phthalocyanine in which only one ring is metalated. The precursor, 2-(2-(hydroxymethyl)-2-methylbutoxy)-9,16,23-trineopentoxyphthalocyanine was prepared in solution and also by solid-phase methods, using polymer-bound trityl chloride derived from a 1% divinylbenzene-co-styrene copolymer. A metal-free pentanuclear phthalocyanine, in which four phthalocyaninyl groups are covalently bound to the four benzo groups of a central phthalocyanine nucleus, is described and characterized by FAB mass spectroscopy. In some experiments some rare examples of demetalation of some zinc phthalocyanines are noted during phthalocyanine formation. A modified flash chromatography procedure proved to be useful for separating similarly substituted mononuclear phthalocyanines.

  DOI：

  10.1021/jo00001a019