1,4,7,10-tetraphenyl-cyclododecahexa-1,2,3,7,8,9-ene | 16819-46-8

• 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: 1,4,7,10-tetraphenyl-cyclododecahexa-1,2,3,7,8,9-ene
• 英文别名: 1,4,7,10-Tetraphenylcyclododeca-1,2,3,7,8,9-hexaene
• CAS: 16819-46-8
• 化学式: C₃₆H₂₈
• 分子量: 460.618
• InChiKey: SQJMZVDODXULBI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  36
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 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：

  十二羰基三铁 、 1,4,7,10-tetraphenyl-cyclododecahexa-1,2,3,7,8,9-ene 以 异辛烷 为溶剂， 以42%的产率得到α-hexacarbonyl-μ2-(1η(2)-1,2-ene-2η(3)-3,4,5-allyl-1σ(1)-5)diiron(Fe-Fe)
  参考文献：
  名称：

  Investigation of the reaction product of 1,4,7,10-tetraphenyl-cyclododecahexa-1,2,3,7,8,9-ene with dodecacarbonyl-triiron by X-ray diffraction and MS: comparative structural study of the hexacarbonyl-μ2-(1η2-1,2-ene-2η3-3,4,5-allyl-1σ1-5)diiron(FeFe) system

  摘要：

  Reaction of dodecacarbonyl-triiron with the 12-membered bis(butatriene) results in phenyl ring metallation and an intramolecular crosslinking of the macrocycle with the formation of a system of three condensed rings. The central core of the complex is formed by Fe-2(CO)(6) unit bridged by an organic ligand which is eta(3):eta(1)-bonded by the pi-allylic system and eta(2)-bonded by the olefinic group. The molecular structure of the complex was determined by X-ray diffraction. Differences in fragmentation patterns in MS (EI and LSIMS) were examined. Comparative studies of the geometry of the complex obtained and a series of compounds with isostructural core have been carried out. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(99)00421-0

文献信息

• Investigation of the reaction product of 1,4,7,10-tetraphenyl-cyclododecahexa-1,2,3,7,8,9-ene with dodecacarbonyl-triiron by X-ray diffraction and MS: comparative structural study of the hexacarbonyl-μ2-(1η2-1,2-ene-2η3-3,4,5-allyl-1σ1-5)diiron(FeFe) system
  作者：Andrzej Zimniak、Janusz Zachara、Marian Olejnik

  DOI：10.1016/s0022-328x(99)00421-0

  日期：1999.11

  Reaction of dodecacarbonyl-triiron with the 12-membered bis(butatriene) results in phenyl ring metallation and an intramolecular crosslinking of the macrocycle with the formation of a system of three condensed rings. The central core of the complex is formed by Fe-2(CO)(6) unit bridged by an organic ligand which is eta(3):eta(1)-bonded by the pi-allylic system and eta(2)-bonded by the olefinic group. The molecular structure of the complex was determined by X-ray diffraction. Differences in fragmentation patterns in MS (EI and LSIMS) were examined. Comparative studies of the geometry of the complex obtained and a series of compounds with isostructural core have been carried out. (C) 1999 Elsevier Science S.A. All rights reserved.