| 153620-20-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 153620-20-3
• 化学式: C₃₁H₃₆N₄O₈
• 分子量: 592.649
• InChiKey: RNASJHUGMRFDPO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.0
• 重原子数：
  43.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  118.16
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 氢氧化钾 、 碳酸氢钠 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 3.5h， 生成 7-(1-(3-(1-(2,3-diazabicyclo[2.2.1]hept-2-en-7-ylidene)-2,2-dimethylpropyl)phenyl)ethylidene)-2,3-diazabicyclo[2.2.1]hept-2-ene
  参考文献：
  名称：

  Conformational effects on high-spin organic molecules

  摘要：

  The ability of m-phenylene to ferromagnetically couple spin-containing substituents that are substantially twisted out of conjugation is investigated. The ''bis(TMM)'' strategy is employed, in which two triplet TMM biradicals am linked through m-phenylene to produce relatively stable, organic tetraradicals that are characterized by EPR spectroscopy. Under conditions of moderate twisting (4), ferromagnetic coupling is seen, and the tetraradical has a quintet ground state. Severely twisting both TMMs as in 13 disrupts spin communication, and two noninteracting triplets are produced. This is in contrast to other highly twisted m-phenylene derivatives, in which antiferromagnetic coupling has been observed. Surprisingly, severely twisting only one TMM (14) still produces ferromagnetic coupling and a quintet ground state through a spin polarization mechanism analogous to that proposed for 90-degrees twisted ethylene. Several ring-constrained TMMs (17-19) are investigated as models for mom nearly planar systems.

  DOI：

  10.1021/j100152a035
• 作为产物：
  描述：

  3-acetylpivalophenone 以 二氯甲烷 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Conformational effects on high-spin organic molecules

  摘要：

  The ability of m-phenylene to ferromagnetically couple spin-containing substituents that are substantially twisted out of conjugation is investigated. The ''bis(TMM)'' strategy is employed, in which two triplet TMM biradicals am linked through m-phenylene to produce relatively stable, organic tetraradicals that are characterized by EPR spectroscopy. Under conditions of moderate twisting (4), ferromagnetic coupling is seen, and the tetraradical has a quintet ground state. Severely twisting both TMMs as in 13 disrupts spin communication, and two noninteracting triplets are produced. This is in contrast to other highly twisted m-phenylene derivatives, in which antiferromagnetic coupling has been observed. Surprisingly, severely twisting only one TMM (14) still produces ferromagnetic coupling and a quintet ground state through a spin polarization mechanism analogous to that proposed for 90-degrees twisted ethylene. Several ring-constrained TMMs (17-19) are investigated as models for mom nearly planar systems.

  DOI：

  10.1021/j100152a035