| 916815-63-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 916815-63-9
• 化学式: C₅₁H₉₀N₂O₃
• 分子量: 779.287
• InChiKey: OQWDXSOPOCXLIE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.4
• 重原子数：
  56.0
• 可旋转键数：
  39.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  65.74
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 boron trioxide 、 potassium carbonate 作用下， 以 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 3,7,8-Trimethyl-10-[(3,4,5-tridodecoxyphenyl)methyl]benzo[g]pteridine-2,4-dione
  参考文献：
  名称：

  Chiral Translation and Cooperative Self-Assembly of Discrete Helical Structures Using Molecular Recognition Dyads

  摘要：

  Complementary diaminopyridine (DAP) and flavin derivatives self-assemble into discrete helically stacked tetrads in hydrocarbon solvents. The self-assembled structure was demonstrated through induced circular dichroism using DAPs with chiral side-chains and flavin with achiral side-chains. Flavin derivatives with chiral side-chains were synthesized; cooperativity in the self-assembly was established through circular dichroism (CD) profiles and melting curves. It was found that placing stereocenters in both recognition units resulted in a strong bisignated profile and enhancement of complex stability, indicative of cooperative self-assembly.

  DOI：

  10.1021/ja064554z
• 作为产物：
  描述：

  4，5-二甲基-1，2-苯二胺 、 3,4,5–三十二烷氧基苄氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 96.0h， 以49%的产率得到
  参考文献：
  名称：

  Chiral Translation and Cooperative Self-Assembly of Discrete Helical Structures Using Molecular Recognition Dyads

  摘要：

  Complementary diaminopyridine (DAP) and flavin derivatives self-assemble into discrete helically stacked tetrads in hydrocarbon solvents. The self-assembled structure was demonstrated through induced circular dichroism using DAPs with chiral side-chains and flavin with achiral side-chains. Flavin derivatives with chiral side-chains were synthesized; cooperativity in the self-assembly was established through circular dichroism (CD) profiles and melting curves. It was found that placing stereocenters in both recognition units resulted in a strong bisignated profile and enhancement of complex stability, indicative of cooperative self-assembly.

  DOI：

  10.1021/ja064554z