5-(15,17-Dioxo-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaen-5-yl)-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaene-15,17-dione | 1402921-13-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 5-(15,17-Dioxo-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaen-5-yl)-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaene-15,17-dione
• 英文别名: 5-(15,17-dioxo-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaen-5-yl)-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaene-15,17-dione
• CAS: 1402921-13-4
• 化学式: C₈₄H₈₀N₆O₄
• 分子量: 1237.6
• InChiKey: NNZKBRRMLCZFID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  23.3
• 重原子数：
  94
• 可旋转键数：
  25
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  132
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-bromo-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,20-undecaene-15,17-dione 在 四丁基溴化铵 、 palladium diacetate 、 三乙胺 作用下， 以 甲苯 为溶剂， 反应 15.0h， 以60%的产率得到5-(15,17-Dioxo-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaen-5-yl)-21-phenyl-16-tridecan-7-yl-16,20,22-triazaheptacyclo[12.9.2.12,6.011,24.018,25.019,23.010,26]hexacosa-1(23),2,4,6,8,10(26),11(24),12,14(25),18,21-undecaene-15,17-dione
  参考文献：
  名称：

  Controlling UV/vis Absorption and Stokes Shifts in Highly Fluorescent Chromophores by Molecular Dynamics in Targeted Construction of Dyads

  摘要：

  Perylenedicarboximides were interlinked in their free pen-position to form dyads where the UV/vis absorptivity was amplified by exciton effects and the strong fluorescence bathochromically shifted by molecular dynamics. Applications of this type of dye with such increased Stokes shifts were discussed.

  DOI：

  10.1021/jo301417p

文献信息

• Controlling UV/vis Absorption and Stokes Shifts in Highly Fluorescent Chromophores by Molecular Dynamics in Targeted Construction of Dyads
  作者：Heinz Langhals、Alexander Hofer

  DOI：10.1021/jo301417p

  日期：2012.11.2

  Perylenedicarboximides were interlinked in their free pen-position to form dyads where the UV/vis absorptivity was amplified by exciton effects and the strong fluorescence bathochromically shifted by molecular dynamics. Applications of this type of dye with such increased Stokes shifts were discussed.