| 1613337-28-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• CAS: 1613337-28-2
• 化学式: C₃₀H₁₈F₁₀N₂O₂
• 分子量: 628.469
• InChiKey: KWAGFQCWTXEAKS-UHFFFAOYSA-N

物化性质

• 沸点：
  625.5±50.0 °C(predicted)
• 密度：
  1.558±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.25
• 重原子数：
  44.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  72.04
• 氢给体数：
  4.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  、 5-苯基联吡咯甲烷 在 三氟乙酸 、 2,3-二氯-5,6-二氰基-1,4-苯醌 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.83h， 以24%的产率得到5-methyl-5-phenyl-10,15,20-tris(pentafluorophenyl)phlorin
  参考文献：
  名称：

  Phlorins Bearing Different Substituents at the sp³-Hybridized Meso-Position

  摘要：

  Phlorins bearing different substituents at the sp(3)-hybridized meso-position were investigated. The extent to which different substituents at this unique position can influence phlorin spectroscopic properties, structure, and stability is of interest given that such substituents are not in direct conjugation with the phlorin macrocycle. While the effect of various substituents at the sp(2)-hybridized positions has been the subject of prior investigations, the impact of different substituents at the saturated carbon atom has not been systematically examined. In this study, phlorins with different combinations of geminal methyl and phenyl substituents were prepared in yields of 24-49% via dipyrromethane + dipyrromethanedicarbinol routes, and their NMR spectra, UV vis spectra, X-ray crystal structures, and stability toward light and air were compared. The nature of the substituents at the sp(3)-hybridized position was found to impact spectroscopic properties, structure, and stability to varying degrees. Thus, the choice of substituents at the sp(3)-hybridized meso-position provides a further option for altering phlorin properties.

  DOI：

  10.1021/jo5008256
• 作为产物：
  描述：

  五氟苯甲酰氯 在 sodium tetrahydroborate 、 乙基溴化镁 作用下， 以 四氢呋喃 、 甲醇 、 甲苯 为溶剂， 反应 1.17h， 生成
  参考文献：
  名称：

  Phlorins Bearing Different Substituents at the sp³-Hybridized Meso-Position

  摘要：

  Phlorins bearing different substituents at the sp(3)-hybridized meso-position were investigated. The extent to which different substituents at this unique position can influence phlorin spectroscopic properties, structure, and stability is of interest given that such substituents are not in direct conjugation with the phlorin macrocycle. While the effect of various substituents at the sp(2)-hybridized positions has been the subject of prior investigations, the impact of different substituents at the saturated carbon atom has not been systematically examined. In this study, phlorins with different combinations of geminal methyl and phenyl substituents were prepared in yields of 24-49% via dipyrromethane + dipyrromethanedicarbinol routes, and their NMR spectra, UV vis spectra, X-ray crystal structures, and stability toward light and air were compared. The nature of the substituents at the sp(3)-hybridized position was found to impact spectroscopic properties, structure, and stability to varying degrees. Thus, the choice of substituents at the sp(3)-hybridized meso-position provides a further option for altering phlorin properties.

  DOI：

  10.1021/jo5008256