6,7,15,16,24,25,33,34-Octakis(2-ethylhexoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene | 123761-35-3

• 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: 6,7,15,16,24,25,33,34-Octakis(2-ethylhexoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene
• 英文别名: 6,7,15,16,24,25,33,34-octakis(2-ethylhexoxy)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene
• CAS: 123761-35-3
• 化学式: C₉₆H₁₄₆N₈O₈
• 分子量: 1540.26
• InChiKey: QMRCPEKVACBLCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  31.1
• 重原子数：
  112
• 可旋转键数：
  56
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  183
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  4,5-bis((2-ethylhexyl)oxy)-1,2-phthalonitrile 在 bisdiiminoisoindole 作用下， 以5%的产率得到10,11,19,20,28,29,43,44,52,53,61,62-Dodecakis(2-ethylhexoxy)-6,15,24,33,39,48,57,66,67,68,69,70,71,72,73,74-hexadecazaheptadecacyclo[36.28.1.15,34.17,14.116,23.125,32.140,47.149,56.158,65.02,37.04,35.08,13.017,22.026,31.041,46.050,55.059,64]tetraheptaconta-1,3,5,7(74),8,10,12,14,16,18,20,22,24,26,28,30,32(72),33,35,37,39,41,43,45,47(70),48,50,52,54,56,58(68),59,61,63,65-pentatriacontaene
  参考文献：
  名称：

  Planar bisphthalocyanine: a reinvestigation

  摘要：

  描述了新的平面双酞菁衍生物（12-乙基己氧基侧链2b）的合成和表征；之前曾报道过类似的化合物，但此处显示它可能对应于实际衍生物的质子化形式。

  DOI：

  10.1039/c39930000939

文献信息

• Phthalocyaninatoindium(III) Acetylacetonates for Nonlinear Optics
  作者：Tamer Ezzat Youssef、Sean O’Flaherty、Werner Blau、Michael Hanack

  DOI：10.1002/ejoc.200300463

  日期：2004.1

  The monomeric octaethylhexyl- and tetra-tert-butyl-substituted phthalocyanines 3 and 12 with axial acetylacetonate as ligands were synthesized and characterized, in order to compare their optical limiting properties with the state-of-the-art molecule [tetra-(tert-butyl)phthalocyaninato]indium chloride (tBu)4PcInCl (1a) and the phthalocyanines 1b−f. In addition, the trimer 17 was also synthesized (as

  合成并表征了以轴向乙酰丙酮化物为配体的单体八乙基己基和四叔丁基取代的酞菁 3 和 12，以便将它们的光学限制特性与最先进的分子 [四(叔-丁基)酞菁]氯化铟 (tBu)4PcInCl (1a) 和酞菁 1b-f。此外，还合成了三聚体17（作为异构体的混合物）。3、12和17的合成是通过将相应的无金属酞菁、(tBu)4PcH2(2)、(RO)8PcH2(6)(R=2-乙基己基)和三聚体16与过量的DMF 中的 In(acac)3。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
• Planar bisphthalocyanine: a reinvestigation
  作者：Dominique Lelievre、Olivier Damette、Jacques Simon

  DOI：10.1039/c39930000939

  日期：——

  The synthesis and characterization of a new planar bisphthalocyanine derivative substituted with 12-ethylhexyloxy side chains 2b is described; a similar compound was reported previously, but it is shown here that it probably corresponds to a protonated form of the actual derivative.

  描述了新的平面双酞菁衍生物（12-乙基己氧基侧链2b）的合成和表征；之前曾报道过类似的化合物，但此处显示它可能对应于实际衍生物的质子化形式。