[25,29,33,37-Tetrapropyl-12,18,39-tris(sulfanylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanethiol | 208264-38-4

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: [25,29,33,37-Tetrapropyl-12,18,39-tris(sulfanylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanethiol
• CAS: 208264-38-4
• 化学式: C₄₈H₅₆O₈S₄
• 分子量: 889.232
• InChiKey: BRBWLMJVBOCCOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.9
• 重原子数：
  60
• 可旋转键数：
  12
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  77.8
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  [25,29,33,37-Tetrapropyl-12,18,39-tris(sulfanylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanethiol 、 四溴甲苯 在 2,4-滴二甲胺盐 、 caesium carbonate 作用下， 以15%的产率得到
  参考文献：
  名称：

  Conformational study of a rigid-structured octathiabiscavitand from [2 + 2] coupling of caps and bridging units

  摘要：

  An octathiacavitand was stereoselectively obtained in good yield by [2 + 2] coupling reaction between a tetrakis(thiomethyl)cavitand and 1,2,4,5-tetrakis(bromomethyl)benzene. Its NOESY spectrum showed that its cavity was divided into two small ones by pi - pi stacking of two bridging benzene units. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10195-2
• 作为产物：
  描述：

  1,21,23,25-tetrapropyl-7,11,5,28-tetrakis(bromomethyl)-2,20:13,19-methano-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,5-d']bis[1,3]benzodioxocine 在 hydroxide 、 氢气 、 硫脲 作用下， 以92%的产率得到[25,29,33,37-Tetrapropyl-12,18,39-tris(sulfanylmethyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methanethiol
  参考文献：
  名称：

  Conformational study of a rigid-structured octathiabiscavitand from [2 + 2] coupling of caps and bridging units

  摘要：

  An octathiacavitand was stereoselectively obtained in good yield by [2 + 2] coupling reaction between a tetrakis(thiomethyl)cavitand and 1,2,4,5-tetrakis(bromomethyl)benzene. Its NOESY spectrum showed that its cavity was divided into two small ones by pi - pi stacking of two bridging benzene units. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10195-2

文献信息

• Molecular Engineering. 8.¹ Kinetic and Conformational Studies of Resorcin[4]arene-Based <i>C</i>₄ Tetraoxatetrathiahemicarceplexes:  Carceroisomerism and Twistomerism
  作者：Kyungsoo Paek、Hyejae Ihm、Sunggoo Yun、Hee Cheon Lee、Kyoung Tai No

  DOI：10.1021/jo015594i

  日期：2001.8.1

  kinetic properties, carceroisomerism, and twistomerism were studied by VT, 2D COSY, NOESY, and ROESY (1)H NMR experiments. The decomplexation rates of DMF or DMA were very slow with high activation energy barriers (73 and 104 kJ mol(-1), respectively) and the complexed guests feel more constriction than their free liquid state. The largest isomerization energy barrier of carceroisomers was 15.4 kcal mol(-1)

  合成并表征了新的C（4v）四氧杂四环硫杂半芳香族化合物及其六个包含DMF，DMA，DMSO或NMP的半融合体。通过VT，2D COSY，NOESY和ROESY（1）H NMR实验研究了它们的构象，动力学性质，油溶异构体和扭转异构体。具有高活化能垒（分别为73和104 kJ mol（-1））的DMF或DMA的分解速度非常慢，并且被络合的宾客比自由液体感觉到更多的收缩。异构体的最大异构化能垒为15.4 kcal mol（-1），而异构体的异构化能垒显着大于异构体。
• Small Cavitands Specifically Binding a Water Molecule
  作者：Chaesang Ihm、Youngyong In、Youngja Park、Kyungsoo Paek

  DOI：10.1021/ol036206x

  日期：2004.2.1

  Three new C-2v cavitands based on resorcin[4]arene bind water specifically at low temperature in CD2Cl2 or CDCl3 due to their complementarity to water as well as the solvophobic interaction. The averaged AHdegrees and ASdegrees values are -2.3 kcal mol(-1) and -128 cal mol(-1) K-1, which gave the averaged -AGdegrees of 1.9 kcal mol(-1) at -50degreesC in water saturated CD2Cl2.
• Conformational study of a rigid-structured octathiabiscavitand from [2 + 2] coupling of caps and bridging units
  作者：Jungbai Lee、Kihang Choi、Kyungsoo Paek

  DOI：10.1016/s0040-4039(97)10195-2

  日期：1997.11

  An octathiacavitand was stereoselectively obtained in good yield by [2 + 2] coupling reaction between a tetrakis(thiomethyl)cavitand and 1,2,4,5-tetrakis(bromomethyl)benzene. Its NOESY spectrum showed that its cavity was divided into two small ones by pi - pi stacking of two bridging benzene units. (C) 1997 Elsevier Science Ltd.