4'-(3-amino-6-tert-butyl-9,9-dimethylxanthyl)-2,2':6',2''-terpyridine | 424788-08-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 4'-(3-amino-6-tert-butyl-9,9-dimethylxanthyl)-2,2':6',2''-terpyridine
• CAS: 424788-08-9
• 化学式: C₃₄H₃₂N₄O
• 分子量: 512.654
• InChiKey: CPBTUHNMPZKBPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.18
• 重原子数：
  39.0
• 可旋转键数：
  3.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  73.92
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  三光气 、 3,5-二叔丁基苯胺 、 4'-(3-amino-6-tert-butyl-9,9-dimethylxanthyl)-2,2':6',2''-terpyridine 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以65%的产率得到N'-[7-tert-butyl-5-(2,6-dipyridin-2-ylpyridin-4-yl)-9,9-dimethylxanthen-2-yl]-N-(3,5-ditert-butylphenyl)carbamimidic acid
  参考文献：
  名称：

  Strong and directed association of porphyrins and iron(terpyridine)s using hydrogen bonding and ion pairing

  摘要：

  The combination of cooperative hydrogen bonding and ion pairing between cationic iron(II)terpyfidines and anionic porphyrins yielded remarkably stable neutral complexes even in the highly competitive solvent DMSO. Isothermal titration calorimetry (ITC) was used to compare association constants, enthalpies and entropies of binding between various combinations of the two molecular components that make up the complexes. Steady-state luminescence studies highlighted that, as expected, the fluorescence quenching of the porphyrin is maximized in the cases where the iron(terpyridine) is strapped the tightest across the macrocycle. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01096-1
• 作为产物：
  描述：

  9,9-二甲基氧杂蒽 在 sodium hydroxide 、 硫酸 、 硝酸 、 三氯化铁 、 tin(ll) chloride 作用下， 以 乙醇 、 二氯甲烷 、 水 、 溶剂黄146 、 三氟乙酸 为溶剂， 反应 58.0h， 生成 4'-(3-amino-6-tert-butyl-9,9-dimethylxanthyl)-2,2':6',2''-terpyridine
  参考文献：
  名称：

  Strong and directed association of porphyrins and iron(terpyridine)s using hydrogen bonding and ion pairing

  摘要：

  The combination of cooperative hydrogen bonding and ion pairing between cationic iron(II)terpyfidines and anionic porphyrins yielded remarkably stable neutral complexes even in the highly competitive solvent DMSO. Isothermal titration calorimetry (ITC) was used to compare association constants, enthalpies and entropies of binding between various combinations of the two molecular components that make up the complexes. Steady-state luminescence studies highlighted that, as expected, the fluorescence quenching of the porphyrin is maximized in the cases where the iron(terpyridine) is strapped the tightest across the macrocycle. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01096-1