5,5',5'',12,12',12''-hexakis(3,5-di-tert-butylphenoxy)-9,9''-bis(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-1H,1''H-[2,2':9',2''-teranthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline]-1,1',1'',3,3',3'',8,8',8'',10,10',10''(9H,9''H)-dodecaone | 1161933-80-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 5,5',5'',12,12',12''-hexakis(3,5-di-tert-butylphenoxy)-9,9''-bis(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-1H,1''H-[2,2':9',2''-teranthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline]-1,1',1'',3,3',3'',8,8',8'',10,10',10''(9H,9''H)-dodecaone
• CAS: 1161933-80-7
• 化学式: C₁₈₀H₁₅₆N₈O₂₂
• 分子量: 2783.26
• InChiKey: RSDGIQUVOUIMHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  41.7
• 重原子数：
  210.0
• 可旋转键数：
  16.0
• 环数：
  33.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  354.42
• 氢给体数：
  0.0
• 氢受体数：
  22.0

反应信息

• 作为产物：
  描述：

  、 1,7-(3',5'-di-t-butylphenoxy)perylene-3,4:9,10-tetracarboxyanhydride 在 zinc(II) acetate dihydrate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 84.0h， 以25%的产率得到5,5',5'',12,12',12''-hexakis(3,5-di-tert-butylphenoxy)-9,9''-bis(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-1H,1''H-[2,2':9',2''-teranthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline]-1,1',1'',3,3',3'',8,8',8'',10,10',10''(9H,9''H)-dodecaone
  参考文献：
  名称：

  Toward an n-Type Molecular Wire: Electron Hopping within Linearly Linked Perylenediimide Oligomers

  摘要：

  A series of linearly linked perylenediimide (PDI) dimers and trimers were synthesized in which the PDI pi systems are nearly orthogonal. These oligomers and several model compounds were singly reduced, and intramolecular electron hopping between the PDI molecules was probed by electron paramagnetic resonance (EPR) and electron nuclear double resonance (ENDOR) spectroscopy. When the functional groups attached to the ends of the oligomers were chosen to make each PDI molecule electronically equivalent, the single electron hops between the PDI molecules with rates that significantly exceed 10(7) s(-1). Rapid electron hopping between pairs of PDI molecules having orthogonal pi systems is unexpected and may expand the possible design motifs for organic electronic materials based on PDI.

  DOI：

  10.1021/ja902258g