N-[2-[bis[2-[[1-hydroxy-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethylidene]amino]ethyl]amino]ethyl]-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethanimidic acid | 792916-21-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-[2-[bis[2-[[1-hydroxy-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethylidene]amino]ethyl]amino]ethyl]-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethanimidic acid
• CAS: 792916-21-3
• 化学式: C₁₄₄H₁₈₆N₄O₁₅
• 分子量: 2213.08
• InChiKey: HTJDRNPADGJXCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  38.5
• 重原子数：
  163
• 可旋转键数：
  30
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  311
• 氢给体数：
  12
• 氢受体数：
  19

反应信息

• 作为反应物：
  描述：

  N-[(chloromethyl)carbonyl]-1-pyrenemethylamine 、 N-[2-[bis[2-[[1-hydroxy-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethylidene]amino]ethyl]amino]ethyl]-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethanimidic acid 在 potassium carbonate 、 potassium iodide 作用下， 以 乙腈 为溶剂， 反应 96.0h， 以23%的产率得到N-[2-[bis[2-[[1-hydroxy-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-hydroxy-2-(pyren-1-ylmethylimino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethylidene]amino]ethyl]amino]ethyl]-2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-hydroxy-2-(pyren-1-ylmethylimino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethanimidic acid
  参考文献：
  名称：

  A novel pyrenyl-appended tricalix[4]arene for fluorescence-sensing of Al(III)

  摘要：

  In acetonitrile, the tren-N-tricalix[4]arene 4 with three appended pyrenyl groups showed an enhanced fluorescence in the presence of Al3+ and, to a lesser extent, of In3+. Compound 4 was shown to form a 1: 1 complex with Al3+, the metal cation being located in the tren part. The association constant (K-a) of 4 for the Al3+ cation was calculated to be 8.7 x 10(3) M-1 in acetonitrile. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.06.120
• 作为产物：
  描述：

  5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-25-(methoxycarbonylmethoxy)calix[4]arene 、 N-[2-[2-aminoethyl-[2-[[2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetyl]amino]ethyl]amino]ethyl]-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]acetamide 以 甲醇 、 甲苯 为溶剂， 反应 144.0h， 以60%的产率得到N-[2-[bis[2-[[1-hydroxy-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethylidene]amino]ethyl]amino]ethyl]-2-[(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethanimidic acid
  参考文献：
  名称：

  Hyperbranched molecules based on calixarenes

  摘要：

  Synthesis of the diamide 2 derived from tris(2-aminoethyl)amine and monocarboxymethylealix[4]arene provides a starting material useful for the preparation of a variety of hyperbranched molecules. Metal ion binding is one of the potentially useful properties of these new materials. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2004.07.154

文献信息

• Calixarene-based dendrimers. Second generation of a calix[4]-dendrimer with a ‘tren’ as core
  作者：Najah Cheriaa、Rym Abidi、Jacques Vicens

  DOI：10.1016/j.tetlet.2005.01.010

  日期：2005.2

  Hyperbranched calix[4] (4) and calix[4]-dendrimer (5) as a second generation (G2) of calixdendrimers have been synthesized by divergent and convergent synthesis via amidation reactions. (C) 2005 Elsevier Ltd. All rights reserved.
• Hyperbranched molecules based on calixarenes
  作者：Najah Cheriaa、Rym Abidi、Jacques Vicens

  DOI：10.1016/j.tetlet.2004.07.154

  日期：2004.10

  Synthesis of the diamide 2 derived from tris(2-aminoethyl)amine and monocarboxymethylealix[4]arene provides a starting material useful for the preparation of a variety of hyperbranched molecules. Metal ion binding is one of the potentially useful properties of these new materials. (C) 2004 Published by Elsevier Ltd.
• A novel pyrenyl-appended tricalix[4]arene for fluorescence-sensing of Al(III)
  作者：Amel Ben Othman、Jeong Won Lee、Young-Duk Huh、Rym Abidi、Jong Seung Kim、Jacques Vicens

  DOI：10.1016/j.tet.2007.06.120

  日期：2007.10

  In acetonitrile, the tren-N-tricalix[4]arene 4 with three appended pyrenyl groups showed an enhanced fluorescence in the presence of Al3+ and, to a lesser extent, of In3+. Compound 4 was shown to form a 1: 1 complex with Al3+, the metal cation being located in the tren part. The association constant (K-a) of 4 for the Al3+ cation was calculated to be 8.7 x 10(3) M-1 in acetonitrile. (C) 2007 Elsevier Ltd. All rights reserved.