5-acetylamino-2-[2-[3-[2-(5-acetylamino-1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)ethylidene]-2-(4-chlorophenyl)-1-cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethyl-3H-indolium iodide | 1421618-05-4

• 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: 5-acetylamino-2-[2-[3-[2-(5-acetylamino-1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)ethylidene]-2-(4-chlorophenyl)-1-cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethyl-3H-indolium iodide
• CAS: 1421618-05-4
• 化学式: C₄₄H₅₀ClN₄O₂*I
• 分子量: 829.264
• InChiKey: XMGVOEREKIMRAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.48
• 重原子数：
  52.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  64.45
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-acetylamino-2-[2-[3-[2-(5-acetylamino-1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)ethylidene]-2-(4-chlorophenyl)-1-cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethyl-3H-indolium iodide 在 boron trifluoride methanol complex 作用下， 以 甲醇 为溶剂， 以82%的产率得到5-amino-2-[2-[3-[2-(5-amino-1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)ethylidene]-2-(4-chlorophenyl)-1-cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethyl-3H-indolium iodide
  参考文献：
  名称：

  Synthesis of bis-aminosubstituted indocyanine dyes for their use in polymeric compositions

  摘要：

  The synthesis of a set of open-chain bis-aminosubstituted cyanine dyes as well as others with cyclic fragments in the polymethine chain is presented. These dyes are suitable for the development of polymeric compositions with variable optical characteristics as they can be covalently incorporated into the polymer. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2014.05.002
• 作为产物：
  描述：

  5-acetamido-1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide 在 C₂₀H₂₉Cl₂N₅O₂Pd 、 sodium acetate 、 potassium carbonate 作用下， 以 乙醇 、 氯仿 、 水 、 异丙醇 为溶剂， 反应 1.0h， 生成 5-acetylamino-2-[2-[3-[2-(5-acetylamino-1-ethyl-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene)ethylidene]-2-(4-chlorophenyl)-1-cyclohexen-1-yl]ethenyl]-1-ethyl-3,3-dimethyl-3H-indolium iodide
  参考文献：
  名称：

  Synthesis of bis-aminosubstituted indocyanine dyes for their use in polymeric compositions

  摘要：

  The synthesis of a set of open-chain bis-aminosubstituted cyanine dyes as well as others with cyclic fragments in the polymethine chain is presented. These dyes are suitable for the development of polymeric compositions with variable optical characteristics as they can be covalently incorporated into the polymer. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2014.05.002

文献信息

• New acyclic Pd–diaminocarbene catalyst for Suzuki arylation of meso-chlorosubstituted tricarboindocyanine dyes
  作者：Sergey Miltsov、Vladimir Karavan、Vadim Boyarsky、Sara Gómez-de Pedro、Julian Alonso-Chamarro、Mar Puyol

  DOI：10.1016/j.tetlet.2012.12.060

  日期：2013.3

  Acyclic Pd-diaminocarbene complex showed high catalytic activity in Suzuki arylation of meso-chlorine-substituted tricarboindocyanine dyes. Arylated dyes were obtained in 57-83% yields in the presence of 5 x 10(-4) equiv of catalyst. (C) 2012 Elsevier Ltd. All rights reserved.