tetrakis(2,2,4-trimethyl-3-phenoxy)phthalocyanine | 792911-61-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: tetrakis(2,2,4-trimethyl-3-phenoxy)phthalocyanine
• 英文别名: 8,17,26,35-Tetrakis(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(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
• CAS: 792911-61-6
• 化学式: C₆₄H₈₂N₈O₄
• 分子量: 1027.41
• InChiKey: SBVLHGFUQYMJMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.7
• 重原子数：
  76
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  146
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  三氯化铁 、 tetrakis(2,2,4-trimethyl-3-phenoxy)phthalocyanine 以 吡啶 为溶剂， 以70%的产率得到tetra-α-(2,2,4-trimethyl-3-pentoxy)phthalocyaninatoiron
  参考文献：
  名称：

  Spectra and stabilities of α-substituted phthalocyaninatoirons

  摘要：

  Three aryloxy (alkoxy) alpha-substituted phthalocyaninatoirons (FePcs) were prepared and their UV-vis spectra in air or by adding of peroxide showed a new band at the red side of the Q band which can be assigned to a complexes of phthalocyaninatoirons with oxygen or peroxide. The appearance of this band related to the instability of these FePcs so their decomposition was also studied, by the benzoylperoxide oxidation. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molcata.2006.02.069
• 作为产物：
  描述：

  3-(2,2,4-trimethyl-3-pentoxy)phthalonitrile 在 lithium 作用下， 以 戊醇 为溶剂， 反应 4.0h， 以9.1%的产率得到tetrakis(2,2,4-trimethyl-3-phenoxy)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