2-[5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid | 1239917-36-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-[5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
• CAS: 1239917-36-2
• 化学式: C₃₀H₃₀N₄O₄S₃
• 分子量: 606.791
• InChiKey: FUPMSHHOUXZGJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  41
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  167
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-ethyl-5-(3-carboxymethyl-4-oxo-thiazolidin-2-ylidene)rhodanine 、 4-[4-(dimethylamino)phenyl]-1,2,3,3a,4,8b-hexahydrocyclopenta[b]indole-7-carbaldehyde 在 哌啶 作用下， 以 正丁醇 为溶剂， 反应 3.33h， 以30%的产率得到2-[5-[[4-[4-(dimethylamino)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-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