dimethyl 9-(9H-xanthen-9-yilidene)-9H-fluorene-2,7-dicarboxylate | 1402136-63-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: dimethyl 9-(9H-xanthen-9-yilidene)-9H-fluorene-2,7-dicarboxylate
• CAS: 1402136-63-3
• 化学式: C₃₀H₂₀O₅
• 分子量: 460.486
• InChiKey: PCCRWXODTJOAJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.35
• 重原子数：
  35.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  61.83
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  dimethyl 9-(9H-xanthen-9-yilidene)-9H-fluorene-2,7-dicarboxylate 在 二异丁基氢化铝 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.0h， 以71%的产率得到[9-(9H-xanthen-9-yilidene)-9H-fluorene-2,7-diyl]dimethanol
  参考文献：
  名称：

  Temporary and Permanent Trapping of the Metastable Twisted Conformer of an Overcrowded Chromic Alkene via Encapsulation

  摘要：

  An overcrowded alkene with an anti-folded conformation was converted to its twisted conformer, accompanied by a dramatic color change from yellow to deep purple, by inclusion in a self-assembled T-d-symmetric coordination cage. The shape of the caged cavity was suitable and desirable for trapping of the twisted conformer. The twisted conformation was temporarily memorized in the alkene even after guest ejection. Permanent trapping of the twisted conformation was achieved by bromination of the twisted conformer formed in situ in the cage.

  DOI：

  10.1021/ja308101a
• 作为产物：
  描述：

  dimethyl 9-fluorenone-2,7-dicarboxylate 在 盐酸 、 sodium methylate 、 三苯基膦 作用下， 以 四氢呋喃 、 甲醇 、 水 、 苯 为溶剂， 反应 34.5h， 生成 dimethyl 9-(9H-xanthen-9-yilidene)-9H-fluorene-2,7-dicarboxylate
  参考文献：
  名称：

  Temporary and Permanent Trapping of the Metastable Twisted Conformer of an Overcrowded Chromic Alkene via Encapsulation

  摘要：

  An overcrowded alkene with an anti-folded conformation was converted to its twisted conformer, accompanied by a dramatic color change from yellow to deep purple, by inclusion in a self-assembled T-d-symmetric coordination cage. The shape of the caged cavity was suitable and desirable for trapping of the twisted conformer. The twisted conformation was temporarily memorized in the alkene even after guest ejection. Permanent trapping of the twisted conformation was achieved by bromination of the twisted conformer formed in situ in the cage.

  DOI：

  10.1021/ja308101a