dibenzyl (2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)dicarbamate | 188426-04-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: dibenzyl (2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)dicarbamate
• 英文别名: benzyl N-[2,7-ditert-butyl-9,9-dimethyl-5-(phenylmethoxycarbonylamino)xanthen-4-yl]carbamate
• CAS: 188426-04-2
• 化学式: C₃₉H₄₄N₂O₅
• 分子量: 620.789
• InChiKey: CXAUZVKKRREJHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.8
• 重原子数：
  46
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  85.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  dibenzyl (2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)dicarbamate 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 23.0h， 生成 1-[2,7-Di-tert-butyl-9,9-dimethyl-5-(3-phenyl-thioureido)-9H-xanthen-4-yl]-3-phenyl-thiourea
  参考文献：
  名称：

  Strong hydrogen bond-mediated complexation of H2PO4− by neutral bis-thiourea hosts

  摘要：

  Highly preorganized bis-thiourea receptors based on a xanthene spacer selectively (H2PO4- > CH3COO- > Cl-) bind dihydrogenphosphate via multitopic hydrogen bonding, giving stronger complexes with H2PO4- than any synthetic neutral receptor known so far. The high complexation strengths are rationalized by the hydrogen bond donor strength of the thiourea groups and by host preorganization. The hydrogen bond acceptor strengths of the guest anions and, for small ions, guest solvation explain the observed selectivity of complexation in dimethyl sulfoxide(DMSO). (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(96)01094-0
• 作为产物：
  描述：

  以 氘代二甲亚砜 为溶剂， 生成 dibenzyl (2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)dicarbamate
  参考文献：
  名称：

  Strong hydrogen bond-mediated complexation of H2PO4− by neutral bis-thiourea hosts

  摘要：

  Highly preorganized bis-thiourea receptors based on a xanthene spacer selectively (H2PO4- > CH3COO- > Cl-) bind dihydrogenphosphate via multitopic hydrogen bonding, giving stronger complexes with H2PO4- than any synthetic neutral receptor known so far. The high complexation strengths are rationalized by the hydrogen bond donor strength of the thiourea groups and by host preorganization. The hydrogen bond acceptor strengths of the guest anions and, for small ions, guest solvation explain the observed selectivity of complexation in dimethyl sulfoxide(DMSO). (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(96)01094-0

文献信息

• Synthesis, Structures, and Reactivity of Copper(I) Complexes Supported by a Rigid Dinucleating Ligand
  作者：Amarnath Bheemaraju、Jeffrey W. Beattie、Yury Danylyuk、Jonathan Rochford、Stanislav Groysman

  DOI：10.1002/ejic.201402611

  日期：2014.12

  Herein, we report the diverse CuI chemistry of a dinucleating ligand L that features two iminopyridine chelates bridged by a 1,8-diaminoxanthene linker L = (1E,1′E)-N,N′-(2,7-di-tert-butyl-9,9-dimethyl-9H-xanthene-4,5-diyl)bis[1-(pyridin-2-yl)methanimine]}. The ligand L leads to the formation of discrete bimetallic species, or metallopolymers, as a result of syn-parallel or anti-parallel mutual disposition

  在此，我们报告了双核配体 L 的多种 CuI 化学，其特征是两个亚氨基吡啶螯合物由 1,8-二氨基呫吨连接体 L = (1E,1'E)-N,N'-(2,7-di-叔丁基-9,9-二甲基-9H-呫吨-4,5-二基)双[1-(吡啶-2-基)甲胺]}。作为螯合单元的顺平行或反平行相互布置的结果，配体L导致形成离散的双金属物质或金属聚合物。L 与 [Cu(NCMe)4]+ 的反应形成离散的双金属配合物 [Cu2(L)(NCMe)2]2+ (1) 或 [Cu2(L)2]2+ (2)，具体取决于溶剂和配体与金属的比例。相反，L 与 CuX (X = Cl, Br) 的反应形成金属聚合物 [Cu2(L)(Br)2]n (3) 和 [Cu3(L)2Cl2][CuCl2]}n (4) . 化合物通过 X 射线晶体学、核磁共振谱、质谱、电化学、和 DFT 计算。发现化合物 1 与 O2 在 CH2Cl2 中反应生成
• Photocontrolled On-Surface Pseudorotaxane Formation with Well-Ordered Macrocycle Multilayers
  作者：Felix B. Schwarz、Thomas Heinrich、J. Ole Kaufmann、Andreas Lippitz、Rakesh Puttreddy、Kari Rissanen、Wolfgang E. S. Unger、Christoph A. Schalley

  DOI：10.1002/chem.201603156

  日期：2016.9.26

  functionalized with pyridine‐terminated SAMs and subsequently with multilayers of macrocycles through layer‐by‐layer self assembly. A preferred orientation of the macrocycles could be confirmed by NEXAFS spectroscopy. The photocontrolled deposition of the axle into the surface‐bound macrocycle‐multilayers was monitored by UV/Vis spectroscopy and led to an increase of the molecular order, as indicated by more substantial

  研究了在溶液中和在玻璃表面上固定了大环多层的情况下，在光响应轴和四内酰胺大环之间的光诱导假轮烷的形成。在该反应过程中，合成了一种新型的以偶氮苯为光开关单元，以二酮哌嗪为键位的光开关键合站，并通过NMR和UV / Vis光谱学对其进行了研究。玻璃表面已通过吡啶末端的SAM进行了功能化，随后通过逐层自组装实现了多层大环的功能化。大环的优选取向可以通过NEXAFS光谱法确认。通过紫外/可见光谱法监测了轴在表面结合的大环多层中的光控沉积，并导致了分子序的增加，
• Multipoint recognition of carboxylates by neutral hosts in non-polar solvents
  作者：Blake C. Hamann、Neil R. Branda、Julius Rebek

  DOI：10.1016/s0040-4039(00)91808-2

  日期：1993.10

  A neutral molecular receptor of carboxylates has been developed using the convergent ureas as the binding site. The data indicate that chelation of the carboxylates occurs by the urea hydrogens. Asymmetric centers in the host are shown to influence the nmr spectrum of a guest bound within.