1-[3-[4-[4,4-Dimethyl-1-[3-phenyl-2-(2-phenylethynyl)phenyl]pent-1-yn-3-yl]phenyl]-4,4-dimethylpent-1-ynyl]-3-phenyl-2-(2-phenylethynyl)benzene | 808126-41-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 1-[3-[4-[4,4-Dimethyl-1-[3-phenyl-2-(2-phenylethynyl)phenyl]pent-1-yn-3-yl]phenyl]-4,4-dimethylpent-1-ynyl]-3-phenyl-2-(2-phenylethynyl)benzene
• CAS: 808126-41-2
• 化学式: C₆₀H₅₀
• 分子量: 771.057
• InChiKey: AQILJDZUJMMOCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.9
• 重原子数：
  60
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1-[3-[4-[4,4-Dimethyl-1-[3-phenyl-2-(2-phenylethynyl)phenyl]pent-1-yn-3-yl]phenyl]-4,4-dimethylpent-1-ynyl]-3-phenyl-2-(2-phenylethynyl)benzene 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 对二甲苯 、 叔丁醇 为溶剂， 反应 12.0h， 以20%的产率得到6,9-bis(1,1-dimethylethyl)-5,10-dihydro-1,14,15,16-tetraphenyldiindeno[2,1-b:1',2'-h]phenanthrene
  参考文献：
  名称：

  Synthesis and Structure of a Helical Diindenophenanthrene with Four Congested Phenyl Substituents as a Molecular Spiral Staircase

  摘要：

  Treatment of 9 with potassium tert-butoxide produced 10 having a helical twist in a single operation. The X-ray structure of 10 shows that the four phenyl substituents are essentially parallel to one another but are virtually perpendicular to the helical axis of the diindenophenanthrene ring system. Viewing from the direction perpendicular to the helical axis, the structure of 10 resembles that of a segment of a spiral staircase having four parallel steps.

  DOI：

  10.1021/ol0481434
• 作为产物：
  描述：

  p-dipivaloylbenzene 在 三乙基硅烷 、 正丁基锂 、 三氟乙酸 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 2.58h， 生成 1-[3-[4-[4,4-Dimethyl-1-[3-phenyl-2-(2-phenylethynyl)phenyl]pent-1-yn-3-yl]phenyl]-4,4-dimethylpent-1-ynyl]-3-phenyl-2-(2-phenylethynyl)benzene
  参考文献：
  名称：

  Synthesis and Structure of a Helical Diindenophenanthrene with Four Congested Phenyl Substituents as a Molecular Spiral Staircase

  摘要：

  Treatment of 9 with potassium tert-butoxide produced 10 having a helical twist in a single operation. The X-ray structure of 10 shows that the four phenyl substituents are essentially parallel to one another but are virtually perpendicular to the helical axis of the diindenophenanthrene ring system. Viewing from the direction perpendicular to the helical axis, the structure of 10 resembles that of a segment of a spiral staircase having four parallel steps.

  DOI：

  10.1021/ol0481434