1,15-bis-(2',2',4'-trimethyl-3'-pentoxy)phthalocyanine

• 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
• 英文名称: 1,15-bis-(2',2',4'-trimethyl-3'-pentoxy)phthalocyanine
• 英文别名: 14,32-Bis(2,2,4-trimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene；14,32-bis(2,2,4-trimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
• 化学式: C₄₈H₅₀N₈O₂
• 分子量: 770.977
• InChiKey: UCXQGLZNGPNSCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.5
• 重原子数：
  58
• 可旋转键数：
  8
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  127
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-(2,2,4-trimethyl-3-pentoxy)phthalonitrile 在 氨 、 sodium 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 20.0h， 生成 1,15-bis-(2',2',4'-trimethyl-3'-pentoxy)phthalocyanine
  参考文献：
  名称：

  Effect of non-peripheral alkyloxy substituents on the structure and spectroscopic properties of metal-free phthalocyanines

  摘要：

  Four non-peripheral alkyloxy substituted metal-free phthalocyanines have been synthesized and characterized with X-ray crystal structure, IR, UV-vis and H-1 NMR. It is found that the center caves of Pc skeletons were expanded but their ring currents were reduced by the introduction of alkyloxy substituents on the non-peripheral positions. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.10.042

文献信息

• 1,15-Bis-(2′,2′,4′-trimethyl-3′-pentoxy)phthalocyanine, a trans-form nonperipheral di-substituted phthalocyanine synthesized by the ‘cross condensation’ method
  作者：Jun-Dong Wang、Mei-Jin Lin、Shao-Feng Wu、Yun Lin

  DOI：10.1016/j.jorganchem.2006.08.066

  日期：2006.11

  The crystal structure of 1, 15-bis-(2',2',4'-trimethyl-3'-pentoxy)phthalocyanine was determined what confirmed the 'cross condensation' method for the ABAB type phthalocyanine and the trans-form arrangement of the two substituents suggested that the alkoxy group also affected the condensation mechanism. (c) 2006 Elsevier B.V. All rights reserved.