2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid | 1233238-61-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
• CAS: 1233238-61-3
• 化学式: C₂₈H₂₅N₃O₄S₃
• 分子量: 563.722
• InChiKey: OATRLDJJXBSPNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  38
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  164
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  环戊二烯并[b]吲哚-7-甲醛,1,2,3,3a,4,8b-六氢-4-苯基- 、 3-ethyl-5-(3-carboxymethyl-4-oxo-thiazolidin-2-ylidene)rhodanine 在 哌啶 作用下， 以 正丁醇 为溶剂， 反应 3.33h， 以61%的产率得到2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
  参考文献：
  名称：

  Substituent effects in a double rhodanine indoline dye on performance of zinc oxide dye-sensitized solar cell

  摘要：

  The solar-light-to-electricity conversion efficiency of substituted indoline dyes depended on short-circuit photocurrent density which is affected by maximum incident photon-to-current efficiency. The oxidation potential of the double rhodanine indoline dyes needed to be >similar to 0.2 V vs Fc/Fc(+) in acetonitrile to show high incident photon-to-current efficiency in a zinc oxide, dye-sensitized solar cell. To make a molecular design of highly efficient indoline dyes, the HOMO energy level should be more negative than similar to-4.9 eV by the DFT calculations. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2009.12.009