4,10,15-(1,4)tribenzena-1,7-diazabicyclo[5.5.5]heptadecaphane | 262852-93-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4,10,15-(1,4)tribenzena-1,7-diazabicyclo[5.5.5]heptadecaphane
• 英文别名: 4,10,15-(1,4)tribenzena-1,7-diazabicyclo[5.5.5]heptadecaphan；1,10-Diazapentacyclo[8.8.8.24,7.213,16.221,24]dotriaconta-4,6,13(30),14,16(29),21,23,27,31-nonaene；1,10-diazapentacyclo[8.8.8.24,7.213,16.221,24]dotriaconta-4,6,13(30),14,16(29),21,23,27,31-nonaene
• CAS: 262852-93-7
• 化学式: C₃₀H₃₆N₂
• 分子量: 424.629
• InChiKey: VSWTYPJMJAYZFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  32
• 可旋转键数：
  0
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  thallium(I) acetate 、 4,10,15-(1,4)tribenzena-1,7-diazabicyclo[5.5.5]heptadecaphane 以 甲醇 、 二氯甲烷 为溶剂， 生成 [(4,10,15-(1,4)tribenzena-1,7-diazabicyclo[5.5.5]heptadecaphane)Tl]O2CCH3
  参考文献：
  名称：

  Complexes of π-Prismands with Gallium(I)

  摘要：

  A stable complex between the pi-prismand 4,10,15-(1,4) tribenzena-1,7-diazabicyclo[5.5.5] heptadecaphane (2) and Ga(I) was synthesized. X-ray investigations on single crystals of [Ga center dot 2](+)[GaCl4](-) revealed that the Ga atom is situated in the center of the cage and is totally separated from the anion. The reaction of 2 with T1(CH3CO2) yielded [T1 center dot 2](+)[CH3CO2](-). Spectroscopic evidence is provided for the existence of [T1 center dot 2](+) by a strong coupling between the C-13 nuclei of the arene part of the ligand and the metal. DFT calculations on [Ga center dot 2](+), [In center dot 2](+), and [T1 center dot 2](+) suggest bonding between the metal and the arene rings as well as the nitrogen atoms.

  DOI：

  10.1021/om060470n
• 作为产物：
  描述：

  2-[4-(2-氨基乙基)苯基]乙胺 、 1,4-双(2-溴乙基)苯 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 以13%的产率得到4,10,15-(1,4)tribenzena-1,7-diazabicyclo[5.5.5]heptadecaphane
  参考文献：
  名称：

  π-棱镜——金属离子的灵活宿主

  摘要：

  本文涉及的π-棱柱为：1,8-二氮杂双环[6.6.6]eicosa-4,11,17-triyne(6)、1,8-二氮杂双环[6.6.5]nonadeca-4,11-二炔 (7), 1,8-二氮杂双环[6.6.6]eicosa-4,11-二炔 (8), 1,10-二氮杂双环[8.6.6]docosa-5,13,​​19-triyne (9), 17 -(1,4)benzena-1,8-diazabicyclo[6.6.5]nonadecaphane-4,11-diyne (10), 11,16-(1,4)dibenzena-1,8-diazabicyclo[6.5.5]十八烷-4-炔 (11) 和 4,10,15-(1,4)tribenzena-1,7-二氮杂双环 [5.5.5] 十七烷 (12)。报道了9的合成。从对 6-9 和 10-12 单晶的 X 射线研究中获得的分子参数相互比较。还讨论了

  DOI：

  10.1002/ejoc.200600100

文献信息

• Nitrogen-Capped π-Prismands:  Syntheses and Conformational Analyses
  作者：Andreas Kunze、Sabine Bethke、Rolf Gleiter、Frank Rominger

  DOI：10.1021/ol991360y

  日期：2000.3.1

  [structure: see text] The one-pot syntheses of the new diazabicyclophanes 5-7 are described. The benzene rings incorporated in the bridging chains exhibit rotational motion which is examined by means of variable-temperature NMR experiments and semiempirical calculations. X-ray analysis and NMR studies indicate that the metal ion in the endohedral silver(I) complex of 7 fluctuates between the two nitrogen

  [结构：见正文]描述了新的二氮杂双环烷5-7的一锅合成。掺入桥接链中的苯环表现出旋转运动，该运动通过变温NMR实验和半经验计算来检验。X射线分析和NMR研究表明，内含7个分子的银（I）配合物中的金属离子在两个氮原子之间波动。
• Complexes of π-Prismands with Gallium(I)
  作者：Andreas Kunze、Rolf Gleiter、Sabine Bethke、Frank Rominger

  DOI：10.1021/om060470n

  日期：2006.9.1

  A stable complex between the pi-prismand 4,10,15-(1,4) tribenzena-1,7-diazabicyclo[5.5.5] heptadecaphane (2) and Ga(I) was synthesized. X-ray investigations on single crystals of [Ga center dot 2](+)[GaCl4](-) revealed that the Ga atom is situated in the center of the cage and is totally separated from the anion. The reaction of 2 with T1(CH3CO2) yielded [T1 center dot 2](+)[CH3CO2](-). Spectroscopic evidence is provided for the existence of [T1 center dot 2](+) by a strong coupling between the C-13 nuclei of the arene part of the ligand and the metal. DFT calculations on [Ga center dot 2](+), [In center dot 2](+), and [T1 center dot 2](+) suggest bonding between the metal and the arene rings as well as the nitrogen atoms.
• π-Prismands – Flexible Hosts for Metal Ions
  作者：Andreas Kunze、Saeed Balalaie、Rolf Gleiter、Frank Rominger

  DOI：10.1002/ejoc.200600100

  日期：2006.7

  The π-prismands dealt with in this paper are: 1,8-diazabicyclo[6.6.6]eicosa-4,11,17-triyne (6), 1,8-diazabicyclo[6.6.5]nonadeca-4,11-diyne (7), 1,8-diazabicyclo[6.6.6]eicosa-4,11-diyne (8), 1,10-diazabicyclo[8.6.6]docosa-5,13,19-triyne (9), 17-(1,4)benzena-1,8-diazabicyclo[6.6.5]nonadecaphane-4,11-diyne (10), 11,16-(1,4)dibenzena-1,8-diazabicyclo[6.5.5]octadecaphane-4-yne (11) and 4,10,15-(1,4)tribenzena-1

  本文涉及的π-棱柱为：1,8-二氮杂双环[6.6.6]eicosa-4,11,17-triyne(6)、1,8-二氮杂双环[6.6.5]nonadeca-4,11-二炔 (7), 1,8-二氮杂双环[6.6.6]eicosa-4,11-二炔 (8), 1,10-二氮杂双环[8.6.6]docosa-5,13,​​19-triyne (9), 17 -(1,4)benzena-1,8-diazabicyclo[6.6.5]nonadecaphane-4,11-diyne (10), 11,16-(1,4)dibenzena-1,8-diazabicyclo[6.5.5]十八烷-4-炔 (11) 和 4,10,15-(1,4)tribenzena-1,7-二氮杂双环 [5.5.5] 十七烷 (12)。报道了9的合成。从对 6-9 和 10-12 单晶的 X 射线研究中获得的分子参数相互比较。还讨论了