2,2'-(4,5,9,10-tetramethoxypyrene-2,7-diyl)bis(4,4,5,5-tetramethylimidazolidine-1,3-diol) | 1450761-86-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2,2'-(4,5,9,10-tetramethoxypyrene-2,7-diyl)bis(4,4,5,5-tetramethylimidazolidine-1,3-diol)
• CAS: 1450761-86-0
• 化学式: C₃₄H₄₆N₄O₈
• 分子量: 638.761
• InChiKey: RSHCNHXWEHJUPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.52
• 重原子数：
  46.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  130.8
• 氢给体数：
  4.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  2,2'-(4,5,9,10-tetramethoxypyrene-2,7-diyl)bis(4,4,5,5-tetramethylimidazolidine-1,3-diol) 在 盐酸 、 sodium nitrite 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 0.17h， 以36%的产率得到2,2'-(4,5,9,10-tetramethoxypyrene-2,7-diyl)bis(4,4,5,5-tetramethylimidazolidine-1-oxyl)
  参考文献：
  名称：

  Tetramethoxypyrene-Based Biradical Donors with Tunable Physical and Magnetic Properties

  摘要：

  Synthesis of 2,7-disubstituted tetramethoxypyrene-based neutral biradical donors is reported. The biradicals were characterized by EPR, UV-vis, CV, SQUID, and single-crystal X-ray diffraction, and their optical, electrochemical, and structural properties were compared and discussed. The experimental results are well supported by DFT calculations. Systematic tuning of magnetic exchange interactions was achieved by varying the radical moieties.

  DOI：

  10.1021/ol4015859
• 作为产物：
  描述：

  2,7-二碘-4,5,9,10-吡喃乙酮 在 正丁基锂 、 sodium dithionite 、 四丁基溴化铵 作用下， 以 四氢呋喃 、 正己烷 、 苯 为溶剂， 反应 54.5h， 生成 2,2'-(4,5,9,10-tetramethoxypyrene-2,7-diyl)bis(4,4,5,5-tetramethylimidazolidine-1,3-diol)
  参考文献：
  名称：

  Tetramethoxypyrene-Based Biradical Donors with Tunable Physical and Magnetic Properties

  摘要：

  Synthesis of 2,7-disubstituted tetramethoxypyrene-based neutral biradical donors is reported. The biradicals were characterized by EPR, UV-vis, CV, SQUID, and single-crystal X-ray diffraction, and their optical, electrochemical, and structural properties were compared and discussed. The experimental results are well supported by DFT calculations. Systematic tuning of magnetic exchange interactions was achieved by varying the radical moieties.

  DOI：

  10.1021/ol4015859