1,3-丁二烯-1,1,3-三甲腈,4-[4-(二乙胺基)苯基]-2-(1,3-二氢-1,3-二羰基-2H-异吲哚-2-基)- | 140714-40-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 中文名称: 1,3-丁二烯-1,1,3-三甲腈,4-[4-(二乙胺基)苯基]-2-(1,3-二氢-1,3-二羰基-2H-异吲哚-2-基)-
• 英文名称: (Z)-2,4-Dicyano-5-(4-diethylamino-phenyl)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-penta-2,4-dienenitrile
• CAS: 140714-40-5
• 化学式: C₂₅H₁₉N₅O₂
• 分子量: 421.458
• InChiKey: LAOWKHGDTTUYCM-QGOAFFKASA-N

物化性质

• 沸点：
  593.6±60.0 °C(Predicted)
• 密度：
  1.334±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.04
• 重原子数：
  32.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  111.99
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  氰化钾 、 1,3-丁二烯-1,1,3-三甲腈,4-[4-(二乙胺基)苯基]-2-(1,3-二氢-1,3-二羰基-2H-异吲哚-2-基)- 在 碘 作用下， 生成 (E)-2,4-Dicyano-5-(4-diethylamino-phenyl)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-hexa-2,4-dienedinitrile
  参考文献：
  名称：

  New dyes derived from malononitrile dimer

  摘要：

  The very special reactivity of the amino substituent in malononitrile dimer (1) has been used to develop a range of new dyes covering the full spectral range. Under the appropriate reaction conditions, the amino substituent in dyes derived from 1 can react with electrophiles, such as acyl halides, resulting in a large bathochromic shift. The amino group can thereby be transformed into a good leaving group suitable for nucleophilic substitution.

  DOI：

  10.1016/s0040-4039(00)91588-0
• 作为产物：
  描述：

  苯酐 、 (3Z)-2-amino-4-[4-(diethylamino)phenyl]buta-1,3-diene-1,1,3-tricarbonitrile 在 三乙胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 以82%的产率得到1,3-丁二烯-1,1,3-三甲腈,4-[4-(二乙胺基)苯基]-2-(1,3-二氢-1,3-二羰基-2H-异吲哚-2-基)-
  参考文献：
  名称：

  New dyes derived from malononitrile dimer

  摘要：

  The very special reactivity of the amino substituent in malononitrile dimer (1) has been used to develop a range of new dyes covering the full spectral range. Under the appropriate reaction conditions, the amino substituent in dyes derived from 1 can react with electrophiles, such as acyl halides, resulting in a large bathochromic shift. The amino group can thereby be transformed into a good leaving group suitable for nucleophilic substitution.

  DOI：

  10.1016/s0040-4039(00)91588-0