5-tert-butyl-8-methyl-16-phenylethynyl-anti-[2.2]metacyclophane-1,9-diene | 1529813-31-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 5-tert-butyl-8-methyl-16-phenylethynyl-anti-[2.2]metacyclophane-1,9-diene
• CAS: 1529813-31-7
• 化学式: C₂₉H₂₆
• 分子量: 374.525
• InChiKey: OUOLOTMWJAEEDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.56
• 重原子数：
  29.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  2,6 bis(mercaptomethyl)-4-tert-butyltoluene 在 sodium tetrahydroborate 、 正丁基锂 、 potassium tert-butylate 、 potassium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 、 苯 为溶剂， 反应 59.84h， 生成 5-tert-butyl-8-methyl-16-phenylethynyl-anti-[2.2]metacyclophane-1,9-diene
  参考文献：
  名称：

  Syntheses of Dihydropyrene–Cyclophanediene Negative Photochromes Containing Internal Alkenyl and Alkynyl Groups and Comparison of Their Photochemical and Thermochemical Properties

  摘要：

  Synthesis of a variety of 8,16-disubstituted-anti-[2.2]-metacyclophanedienes (CPD) with alkenyl and allcynyl internal (8,16) groups is described together with their analogous dihydropyrenes (DHP). Eyring and Arrhenius parameters were determined for the thermal closing reaction, CPD to DHP, and half-lives at 20 degrees C were found to range from 11 days (X = CHO) to 36 years (X = CN), with alkenyl functions being from 56 days to 10 years. The visible light opening reaction, DHP to CPD, showed relative rates of 1 (X = CN) to 240 (X = CH=CMe2).

  DOI：

  10.1021/jo4024446