4-((2-(4-(diethoxyphosphoryl)phenyl)-6-phenyl-4H-selenopyran-4-ylidene)methyl)-2,6-diphenylselenopyrylium hexafluorophosphate | 1449550-23-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 4-((2-(4-(diethoxyphosphoryl)phenyl)-6-phenyl-4H-selenopyran-4-ylidene)methyl)-2,6-diphenylselenopyrylium hexafluorophosphate
• CAS: 1449550-23-5
• 化学式: C₃₉H₃₄O₃PSe₂*F₆P
• 分子量: 884.555
• InChiKey: QTQFJKYNGGZATA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.82
• 重原子数：
  52.0
• 可旋转键数：
  10.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  4-methyl-2,6-di(phenyl)selenopyrylium hexafluorophosphate 、 diethyl [4-(4-oxo-6-phenyl-4H-selenopyran-2yl)phenyl]phosphonate 在 乙酸酐 作用下， 反应 0.03h， 以83%的产率得到4-((2-(4-(diethoxyphosphoryl)phenyl)-6-phenyl-4H-selenopyran-4-ylidene)methyl)-2,6-diphenylselenopyrylium hexafluorophosphate
  参考文献：
  名称：

  Synthesis and Photoelectrochemical Performance of Chalcogenopyrylium Monomethine Dyes Bearing Phosphonate/Phosphonic Acid Substituents

  摘要：

  Chalcogenopyrylium monomethine dyes were prepared via condensation of a 4-methylchalcogenopyrylium compound with a chalcogenopyran-4-one bearing a 4-(diethoxyphosphoryl)phenyl substituent (or the phosphonic acid derivative). The dyes have absorbance maxima of 603-697 nm in the window where the solar spectrum is most intense. The dyes formed H-aggregates on TiO2, increasing the light-harvesting efficiency of the dyes. Shortcircuit photocurrent action spectra were acquired to evaluate the influence of dye structure on the photoelectrochemical performance.

  DOI：

  10.1021/jo401280s