2,3,9,10,16,17,23,24-tetra[4,5-[5,6-dihydro-1,4-dithiin-2,3-dithiol]]phthalocyanine | 1567815-19-3

• 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: 2,3,9,10,16,17,23,24-tetra[4,5-[5,6-dihydro-1,4-dithiin-2,3-dithiol]]phthalocyanine
• 英文别名: 7,9,12,14,24,26,29,31,41,43,46,48,58,60,63,65-Hexadecathia-2,19,36,53,69,70,71,72-octazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3,5,8(13),15,17,19,21,23(32),25(30),33,35(71),36,38,40(49),42(47),50,52(70),54(69),55,57(66),59(64),67-tricosaene；7,9,12,14,24,26,29,31,41,43,46,48,58,60,63,65-hexadecathia-2,19,36,53,69,70,71,72-octazaheptadecacyclo[52.14.1.13,18.120,35.137,52.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47.055,68.057,66.059,64]doheptaconta-1,3,5,8(13),15,17,19,21,23(32),25(30),33,35(71),36,38,40(49),42(47),50,52(70),54(69),55,57(66),59(64),67-tricosaene
• CAS: 1567815-19-3
• 化学式: C₄₈H₂₆N₈S₁₆
• 分子量: 1227.84
• InChiKey: YHQXFADXOFMPQD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.4
• 重原子数：
  72
• 可旋转键数：
  0
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  514
• 氢给体数：
  2
• 氢受体数：
  22

反应信息

• 作为产物：
  描述：

  1,2-dicyano-4,5-[5,6-dihydro-1,4-dithiin-2,3-dithiol]benzene 在 N,N-二甲基乙醇胺 作用下， 以 乙醇 为溶剂， 反应 1.33h， 以9%的产率得到2,3,9,10,16,17,23,24-tetra[4,5-[5,6-dihydro-1,4-dithiin-2,3-dithiol]]phthalocyanine
  参考文献：
  名称：

  Synthesis, characterization and theoretical studies of novel phthalocyanine complexes

  摘要：

  A new class of metal-free and metallophthalocyanines (M = Zn, Cd) bearing 5,6-dihydro-1,4-dithiin-2,3-dithiole substituents on peripheral positions were synthesized and fully characterized. The electrochemical and photochemical properties of these compounds were investigated. DFT calculations were also performed and the results supported the corresponding experimental. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2013.11.040

文献信息

• Synthesis, characterization and theoretical studies of novel phthalocyanine complexes
  作者：A. Thimiopoulos、A. Vogiatzi、E.D. Simandiras、G.A. Mousdis、N. Psaroudakis

  DOI：10.1016/j.ica.2013.11.040

  日期：2014.3

  A new class of metal-free and metallophthalocyanines (M = Zn, Cd) bearing 5,6-dihydro-1,4-dithiin-2,3-dithiole substituents on peripheral positions were synthesized and fully characterized. The electrochemical and photochemical properties of these compounds were investigated. DFT calculations were also performed and the results supported the corresponding experimental. (C) 2013 Elsevier B.V. All rights reserved.