N1,N3,N5-tris(tert-butoxycarbonyl)-2,4,6-tris((naphthalen-2-ylamino)methyl)benzene-1,3,5-triamine | 1377871-02-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N1,N3,N5-tris(tert-butoxycarbonyl)-2,4,6-tris((naphthalen-2-ylamino)methyl)benzene-1,3,5-triamine
• CAS: 1377871-02-7
• 化学式: C₅₄H₆₀N₆O₆
• 分子量: 889.107
• InChiKey: LIUAWYUYBLGEGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.02
• 重原子数：
  66.0
• 可旋转键数：
  12.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  151.08
• 氢给体数：
  6.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  N1,N3,N5-tris(tert-butoxycarbonyl)-2,4,6-tris((naphthalen-2-ylamino)methyl)benzene-1,3,5-triamine 在 三氟乙酸 作用下， 反应 2.0h， 生成 1,5,17,21,33,37-Hexazatridecacyclo[35.11.1.15,17.121,33.02,35.03,18.06,15.09,14.019,34.022,31.025,30.038,47.041,46]henpentaconta-2,6(15),7,9,11,13,18,22(31),23,25,27,29,34,38(47),39,41,43,45-octadecaene
  参考文献：
  名称：

  A new synthetic strategy to prepare throne and calix diastereoisomers of parallel tris-Tröger's bases

  摘要：

  The calix diastereoisomers of the parallel tris-Troger's base (tris-TB) derivatives were suggested as potential cavitands in 2002, and the first members of this cavitand family were introduced in 2007. The synthetic strategy enabling the preparation of naphthalene and anthracene derivatives of parallel tris-TBs, i.e. preparation without any reduction step, is introduced. Naphthalene calix-tris-TB derivative having a cavity volume of about 0.113 nm(3) (65% of alpha-CD cavity) is prepared by isomerisation in various acid conditions.

  DOI：

  10.1080/10610278.2011.632822
• 作为产物：
  描述：

  2,4,6-tris(bromomethyl)-N1,N3,N5-tris(tert-butoxycarbonyl)-2,4,6-trimethylbenzene-1,3,5-triamine 、 2-萘胺 以 四氢呋喃 为溶剂， 反应 5.0h， 以50.1%的产率得到N1,N3,N5-tris(tert-butoxycarbonyl)-2,4,6-tris((naphthalen-2-ylamino)methyl)benzene-1,3,5-triamine
  参考文献：
  名称：

  A new synthetic strategy to prepare throne and calix diastereoisomers of parallel tris-Tröger's bases

  摘要：

  The calix diastereoisomers of the parallel tris-Troger's base (tris-TB) derivatives were suggested as potential cavitands in 2002, and the first members of this cavitand family were introduced in 2007. The synthetic strategy enabling the preparation of naphthalene and anthracene derivatives of parallel tris-TBs, i.e. preparation without any reduction step, is introduced. Naphthalene calix-tris-TB derivative having a cavity volume of about 0.113 nm(3) (65% of alpha-CD cavity) is prepared by isomerisation in various acid conditions.

  DOI：

  10.1080/10610278.2011.632822