7-(Diethylamino)-3-[[7-(diethylamino)-2-oxochromen-3-yl]iminomethyl]chromen-2-one | 1018903-91-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 7-(Diethylamino)-3-[[7-(diethylamino)-2-oxochromen-3-yl]iminomethyl]chromen-2-one
• 英文别名: 7-(diethylamino)-3-[[7-(diethylamino)-2-oxochromen-3-yl]iminomethyl]chromen-2-one
• CAS: 1018903-91-7
• 化学式: C₂₇H₂₉N₃O₄
• 分子量: 459.545
• InChiKey: WKHASTHDKNTUKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  71.4
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  7-(Diethylamino)-3-[[7-(diethylamino)-2-oxochromen-3-yl]iminomethyl]chromen-2-one 在 magnesium(II) perchlorate 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Coumarin derived chromophores in the donor–acceptor–donor format that gives fluorescence enhancement and large two-photon activity in presence of specific metal ions

  摘要：

  Two coumarin derived dyes (compounds L-a and L) have been synthesized in high yields by Schiff base condensation. On probing with a femtosecond laser, none of these compounds show any two-photon activity in the wavelength range, 760-860 nm. However, L-a in presence of Zn(II) and L in presence of Mg(II), exhibit large two-photon absorption as well as emission in the same wavelength range. Theoretical calculations at the B3LYP functional with 6-31G* and LanL2DZ mixed basis set under DFT formalism support experimental results. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.03.058
• 作为产物：
  描述：

  4-(二乙氨基)水杨醛 在 哌啶 、 盐酸 、 tin(II) chloride dihdyrate 、 溶剂黄146 作用下， 以 乙醇 、 水 、 正丁醇 为溶剂， 反应 12.0h， 生成 7-(Diethylamino)-3-[[7-(diethylamino)-2-oxochromen-3-yl]iminomethyl]chromen-2-one
  参考文献：
  名称：

  Coumarin derived chromophores in the donor–acceptor–donor format that gives fluorescence enhancement and large two-photon activity in presence of specific metal ions

  摘要：

  Two coumarin derived dyes (compounds L-a and L) have been synthesized in high yields by Schiff base condensation. On probing with a femtosecond laser, none of these compounds show any two-photon activity in the wavelength range, 760-860 nm. However, L-a in presence of Zn(II) and L in presence of Mg(II), exhibit large two-photon absorption as well as emission in the same wavelength range. Theoretical calculations at the B3LYP functional with 6-31G* and LanL2DZ mixed basis set under DFT formalism support experimental results. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.03.058