phenanthrene-4,5-diylbis(10-methacrydinium) dication | 1210883-85-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: phenanthrene-4,5-diylbis(10-methacrydinium) dication
• 英文别名: 10-Methyl-9-[5-(10-methylacridin-10-ium-9-yl)phenanthren-4-yl]acridin-10-ium
• CAS: 1210883-85-4
• 化学式: C₄₂H₃₀N₂
• 分子量: 562.714
• InChiKey: MBJYNOSBYSZUFH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.1
• 重原子数：
  44
• 可旋转键数：
  2
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  7.8
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  phenanthrene-4,5-diylbis(10-methacrydinium) dication 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Phenanthrene-4,5-diylbis(10-methylacridinium) with a Short C+ - - C+ Contact: Preparation, Molecular Structure, Redox Properties, and Electrochromic Interconversion with Dihydropyrene Derivative

  摘要：

  The title dication (1(2+)) was generated by oxidative bond cleavage of a 4,5-dihydoropyrene derivative (2) with two spiro(10-methylacridan) units. Despite the skewed deformation of the arylene spacer, two cationic chromophores in 1(2+) are forced to face in a proximity with a very short interatomic separation of 2.98(1) angstrom between carbenium centers (X-ray), which makes the LUMO level of 1 much lower than that of biphenyl-2,2'-diyl-type dication (3(2+)).

  DOI：

  10.3987/com-09-s(s)35
• 作为产物：
  描述：

  在 高氯酸四乙基铵 作用下， 以 乙腈 为溶剂， 生成 phenanthrene-4,5-diylbis(10-methacrydinium) dication
  参考文献：
  名称：

  Phenanthrene-4,5-diylbis(10-methylacridinium) with a Short C+ - - C+ Contact: Preparation, Molecular Structure, Redox Properties, and Electrochromic Interconversion with Dihydropyrene Derivative

  摘要：

  The title dication (1(2+)) was generated by oxidative bond cleavage of a 4,5-dihydoropyrene derivative (2) with two spiro(10-methylacridan) units. Despite the skewed deformation of the arylene spacer, two cationic chromophores in 1(2+) are forced to face in a proximity with a very short interatomic separation of 2.98(1) angstrom between carbenium centers (X-ray), which makes the LUMO level of 1 much lower than that of biphenyl-2,2'-diyl-type dication (3(2+)).

  DOI：

  10.3987/com-09-s(s)35