6-tert-butyl-9,9-dimethyl-3-nitroxanthene | 424788-05-6

• 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: 6-tert-butyl-9,9-dimethyl-3-nitroxanthene
• 英文别名: 2-Tert-butyl-9,9-dimethyl-7-nitroxanthene
• CAS: 424788-05-6
• 化学式: C₁₉H₂₁NO₃
• 分子量: 311.381
• InChiKey: VGWUVPGCXVXCCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  6-tert-butyl-9,9-dimethyl-3-nitroxanthene 在 sodium hydroxide 作用下， 以 乙醇 、 水 、 三氟乙酸 为溶剂， 反应 54.0h， 生成
  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 硫酸 、 硝酸 、 三氯化铁 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 反应 2.0h， 生成 6-tert-butyl-9,9-dimethyl-3-nitroxanthene
  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