4-[14,14-difluoro-4,6-bis(trifluoromethyl)-13-oxa-3,11-diaza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,8,11-hexaen-12-yl]-N,N-dimethylaniline | 1402247-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 4-[14,14-difluoro-4,6-bis(trifluoromethyl)-13-oxa-3,11-diaza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,8,11-hexaen-12-yl]-N,N-dimethylaniline
• CAS: 1402247-90-8
• 化学式: C₁₉H₁₃BF₈N₄O
• 分子量: 476.137
• InChiKey: VQCCZLDHMSHDJV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.96
• 重原子数：
  33
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  41.6
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  六氟乙酰丙酮 在 三氟化硼乙醚 、 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 反应 48.0h， 生成 4-[14,14-difluoro-4,6-bis(trifluoromethyl)-13-oxa-3,11-diaza-1-azonia-14-boranuidatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,8,11-hexaen-12-yl]-N,N-dimethylaniline
  参考文献：
  名称：

  Large Stokes Shift Induced by Intramolcular Charge Transfer in N,O-Chelated Naphthyridine–BF₂ Complexes

  摘要：

  Novel N,O-chelated naphthyridine-BF2 complexes with push-pull structures have been synthesized and characterized. Spectral investigations on these complexes reveal that photoinduced intramolecular charge transfer occurs and results in a large Stokes shift, which is further supported by density functional theory based theoretical calculations,

  DOI：

  10.1021/ol302347m

文献信息

• Large Stokes Shift Induced by Intramolcular Charge Transfer in N,O-Chelated Naphthyridine–BF₂ Complexes
  作者：Yun-Ying Wu、Yong Chen、Gao-Zhang Gou、Wei-Hua Mu、Xiao-Jun Lv、Mei-Ling Du、Wen-Fu Fu

  DOI：10.1021/ol302347m

  日期：2012.10.19

  Novel N,O-chelated naphthyridine-BF2 complexes with push-pull structures have been synthesized and characterized. Spectral investigations on these complexes reveal that photoinduced intramolecular charge transfer occurs and results in a large Stokes shift, which is further supported by density functional theory based theoretical calculations,