4,4,10,10,16,16-Hexafluoro-5,11,17-tris(4-methylphenyl)-3,9,15-trioxa-5,11,17-triazonia-4,10,16-triboranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,17-hexaene | 911420-44-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4,4,10,10,16,16-Hexafluoro-5,11,17-tris(4-methylphenyl)-3,9,15-trioxa-5,11,17-triazonia-4,10,16-triboranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,17-hexaene
• CAS: 911420-44-5
• 化学式: C₃₀H₂₄B₃F₆N₃O₃
• 分子量: 620.962
• InChiKey: KDRNFVSIZRACPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  45
• 可旋转键数：
  3
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  36.7
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2,4,6-tris((p-toluidino)methylene)cyclohexane-1,3,5-trione 、 trifluoroborane diethyl ether 在 LiN(CH(CH₃)2)2 作用下， 以88%的产率得到4,4,10,10,16,16-Hexafluoro-5,11,17-tris(4-methylphenyl)-3,9,15-trioxa-5,11,17-triazonia-4,10,16-triboranuidatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,17-hexaene
  参考文献：
  名称：

  Schiff Base Route to Stackable Pseudo-Triphenylenes:  Stereoelectronic Control of Assembly and Luminescence

  摘要：

  Tandem tautomerization-trapping of isomeric mixtures of tris(N-salicylideneamine)s facilitated access to a new class of discotic molecules that are geometrically analogous to 2,6,10-trisubstituted triphenylenes. The shape and electrostatic complementarity associated with the molecular C3 symmetry assists cofacial stacking of pi-faces to afford either infinite one-dimensional columns or discrete dimeric capsules. Structural reinforcement achieved by such interlocked geometry resulted in significant fluorescence enhancement upon aggregation in solution, as determined by dynamic light scattering and fluorescence spectroscopy.

  DOI：

  10.1021/ja061307m