31,34,51,54-tetramethoxy-1,2,4,6,7(1,4)-pentabenzena-3,5(1,4)-dicyclohexanacyclooctaphane-32,35,52,55-tetraene | 1510815-33-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 31,34,51,54-tetramethoxy-1,2,4,6,7(1,4)-pentabenzena-3,5(1,4)-dicyclohexanacyclooctaphane-32,35,52,55-tetraene
• CAS: 1510815-33-4
• 化学式: C₄₇H₄₂O₄
• 分子量: 670.848
• InChiKey: IUEAYCMUQUMOQQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.94
• 重原子数：
  51.0
• 可旋转键数：
  4.0
• 环数：
  18.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  31,34,51,54-tetramethoxy-1,2,4,6,7(1,4)-pentabenzena-3,5(1,4)-dicyclohexanacyclooctaphane-32,35,52,55-tetraene 在 sodium naphthalenide 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以39%的产率得到Octacyclo[25.2.2.22,5.26,9.210,13.214,17.218,21.222,25]tritetraconta-1(29),2(43),3,5(42),6(41),7,9(40),10(39),11,13(38),14(37),15,17(36),18,20,22,24,27,30,32,34-henicosaene
  参考文献：
  名称：

  The Effects of Cyclic Conjugation and Bending on the Optoelectronic Properties of Paraphenylenes

  摘要：

  Cycloparaphenylenes (CPPs) have optoelectronic properties that are unique when compared to their acyclic oligoparaphenylene counterparts. The synthesis and characterization of two bent heptaphenyl-containing macrocycles has been achieved in order to probe the effects of bending and cyclic conjugation on the properties of the CPPs. The study suggests that both bending and cyclic conjugation play a role in the novel properties of the CPPs.

  DOI：

  10.1021/ol403168x
• 作为产物：
  描述：

  4-bromo-4''-chloro-1',4'-dimethoxy-1',4'-dihydro-1,1':4',1''-terphenyl 在 2-双环己基膦-2',6'-二甲氧基联苯 、 potassium phosphate 、 正丁基锂 、 palladium diacetate 、 sodium hydride 作用下， 以 四氢呋喃 、 正己烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.25h， 生成 31,34,51,54-tetramethoxy-1,2,4,6,7(1,4)-pentabenzena-3,5(1,4)-dicyclohexanacyclooctaphane-32,35,52,55-tetraene
  参考文献：
  名称：

  The Effects of Cyclic Conjugation and Bending on the Optoelectronic Properties of Paraphenylenes

  摘要：

  Cycloparaphenylenes (CPPs) have optoelectronic properties that are unique when compared to their acyclic oligoparaphenylene counterparts. The synthesis and characterization of two bent heptaphenyl-containing macrocycles has been achieved in order to probe the effects of bending and cyclic conjugation on the properties of the CPPs. The study suggests that both bending and cyclic conjugation play a role in the novel properties of the CPPs.

  DOI：

  10.1021/ol403168x