2-[3-chloro-5-(1-ethyl-1,3-dihydro-5-acetylamino-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1-ethyl-5-acetylamino-3,3-dimethyl-3H-indolium iodide | 1618132-32-3

• 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: 2-[3-chloro-5-(1-ethyl-1,3-dihydro-5-acetylamino-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1-ethyl-5-acetylamino-3,3-dimethyl-3H-indolium iodide
• CAS: 1618132-32-3
• 化学式: C₃₃H₄₀ClN₄O₂*I
• 分子量: 687.064
• InChiKey: AMWICYOHPGYDIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.38
• 重原子数：
  41.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 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：

  2-[3-chloro-5-(1-ethyl-1,3-dihydro-5-acetylamino-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1-ethyl-5-acetylamino-3,3-dimethyl-3H-indolium iodide 在 boron trifluoride methanol complex 作用下， 以 甲醇 为溶剂， 以94%的产率得到2-[3-chloro-5-(1-ethyl-1,3-dihydro-5-amino-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1-ethyl-5-amino-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：

  (2-chloro-3-(phenylamino)allylidene)benzenaminium chloride 、 5-acetamido-1-ethyl-2,3,3-trimethyl-3H-indol-1-ium iodide 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以62%的产率得到2-[3-chloro-5-(1-ethyl-1,3-dihydro-5-acetylamino-3,3-dimethyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1-ethyl-5-acetylamino-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