1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene | 1207630-03-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene
• 英文别名: 2,9-Dimethyl-2,9,16-triazatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
• CAS: 1207630-03-2
• 化学式: C₂₀H₁₉N₃
• 分子量: 301.391
• InChiKey: GMTKQKWRGJIVJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  18.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  iron(II) bis(trimethylsilyl)amide 、 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene 以 四氢呋喃 为溶剂， 反应 3.0h， 以68%的产率得到bis(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)bis[(μ-1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-trien-7-ido)iron(II)]
  参考文献：
  名称：

  二甲基三氮杂环烷的铁（II）配合物。

  摘要：

  所述的治疗邻-triazacyclophane 1,4- dimethyltribenzo [ b，ë，ħ ] [1,4,7] triazacyclonona -2,5,8-三烯[（C 6 H ^ 5）3（NH）（NCH 3）2，L1 ]与Fe [N（SiMe 3）2 ] 2生成二聚铁（II）配合物bis（μ-1,4-二甲基三苯并[ b，e，h ] [1,4,7]三氮杂壬基-2,5 ，8‐trien‐7‐ido）双[（μ‐1,4-二甲基三苯并[ b，e，h ] [1,4,7]三氮杂壬基‐2,5,8‐trien‐7‐ido）铁（II ）]，[Fe（C20 H 18 N 3）4 ]或Fe 2（L1）4（9）。的溶出9在溶剂化的四氢呋喃（THF）的结果由两个THF配体和更简单的monoiron复合物的形成，即双（μ-1,4- dimethyltribenzo [ b，ë，ħ ] [1,4,7] triazacyclonona-

  DOI：

  10.1107/s2053229618015255
• 作为产物：
  描述：

  N1-(2-chlorophenyl)-N1-methylbenzene-1,2-diamine 在 钾硼氢 、 potassium hydride 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 copper(l) chloride 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 1,4-二氧六环 、 甲醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 16.0h， 生成 1,4-dimethyltribenzo[b,e,h][1,4,7]triazacyclonona-2,5,8-triene
  参考文献：
  名称：

  Apparent Alkyl Transfer and Phenazine Formation via an Aryne Intermediate

  摘要：

  Treatment of chlorotriaryl derivatives 3a and 3d or fluorotriaryl derivatives 3b and 3e with potassium diisopropylamide afforded alkyl-shifted phenazine derivatives 5a/5b, rather than the expected 9-membered triazaorthocyclophane 2a. The phenazine derivatives were isolated in 78-98% yield depending on the halogen and alkyl group present. In the absence of the halogen (chloro or fluoro), the apparent alkyl shift proceeds more slowly and cannot proceed via the intermediacy of the aryne intermediate. Mechanistic possibilities include intramolecular nucleophilic attack on an aryne intermediate leading to a zwitterionic intermediate and alkyl transfer via a 5-endo-tet process, or via a Smiles rearrangement.

  DOI：

  10.1021/jo302795w

文献信息

• Supramolecular Scaffolds and Methods of Making the Same
  申请人：Becker Daniel P.

  公开号：US20100041880A1

  公开（公告）日：2010-02-18

  Tribenzo-1,4,7-triazacyclononane and derivatives thereof having a formula (I) are disclosed. Methods of making tribenzo-1,4,7-triazacyclononane and related compounds also are disclosed.

  Tribenzo-1,4,7-triazacyclononane及其衍生物的化学式（I）已被披露。同时也披露了制备Tribenzo-1,4,7-triazacyclononane和相关化合物的方法。
• Synthesis of an <i>ortho</i>-Triazacyclophane: <i>N</i>,<i>N</i>′,<i>N</i>′′-Trimethyltribenzo-1,4,7-triazacyclononatriene
  作者：Andria M. Panagopoulos、Matthias Zeller、Daniel P. Becker

  DOI：10.1021/jo1017074

  日期：2010.11.19

  N,N',N ''-Trimethyltribenzo-1,4,7-triazacyclononatriene has been synthesized via sequential palladium-catalyzed Buchwald-Hartwig N-arylation reactions affording the 9-membered triaza o-cyclophane in 35% overall yield An X-ray crystal structure shows the new cyclophane to have a C-2-symmetric saddle conformation, as compared to the crown conformation exhibited by the related carbocyclic cyclotriveratrylene (CTV)
• US8173803B2
  申请人：——

  公开号：US8173803B2

  公开（公告）日：2012-05-08