| 175467-95-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 175467-95-5
• 化学式: C₁₄H₉Li
• 分子量: 184.166
• InChiKey: LLCQROLQLJUCGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.83
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  [Re(tert-Bu₂-(2-phenyl pyridine))(CO)₃Cl] 、 以 四氢呋喃 为溶剂， 以46%的产率得到[Re(4,4'-di-tert-butyl-2,2'-bipyridine)(C_.ident.C-C₆H₄-C₆H₅-4)]
  参考文献：
  名称：

  发光rh（I）单炔基配合物及其同金属和异金属双核配合物的合成，电化学和结构表征

  摘要：

  一系列发光rh（I）单炔基络合物，[Re（NN）（CO）3（CCR）]（NN= bpy，t Bu 2 bpy; R = C 6 H 5，C 6 ħ 4 Cl-4，C 6 H ^ 4 OCH 3 -4，C 6 H ^ 4 C 8 ħ 17 -4，C 6 H ^ 4 C 6 ħ 5，C 8 ħ 17，C 4 H ^ 3小号，C 4 H ^ 2 SC 4 ħ 3S，C 5 ħ 4 N），以及它们的均聚物和杂金属双核配合物，{的Re（NN）（CO）3（CCC 5 ħ 4 N）[M]}（N N ＝ bpy，t Bu 2 bpy； [M] ＝ [Re {（CF 3）2 -bpy}（CO）3 ] ClO 4，[Re（NO 2 -phen）（CO）3 ] ClO 4，W（一氧化碳）5）已合成，并确定了它们的电化学和光致发光行为。还研究了所选配合物的结构表征和电子结构。assign

  DOI：

  10.1016/s0022-328x(03)00010-x

文献信息

• Synthesis, characterization and luminescence properties of homoleptic platinum(<scp>ii</scp>) acetylide complexes
  作者：José Benito、Jesús R. Berenguer、Juan Forniés、Belén Gil、Julio Gómez、Elena Lalinde

  DOI：10.1039/b308291a

  日期：——

  A family of homoleptic tetraalkynylplatinate(II) complexes (NBu4)2[Pt(CCR)4] containing various arylsubstituted (R = C6H4X), where X is an electron-donating, -withdrawing or -delocalizing substituent, and ethynylpyridine (C5H4N-2, C5H4N-4) ligands have been prepared. The structures of complexes with R = (4-CF3)C6H4 (4·2HCCl3), (4-CN)C6H4 (6·H2O) and C5H4N-4 (9b·HCCC5H4N-4·2H2O) have been determined

  含多个被芳基取代的（R = C 6 H 4 X）的均化四炔基铂（II）配合物（NBu 4）2 [Pt（C CR）4 ] ，其中X是供电子，吸电子或离域取代基，和乙炔基吡啶（C 5 H 4 N-2，C 5 H 4 N-4）配体已经准备好了。R =（4-CF 3）C 6 H 4 （4 ·2HCCl 3），（4-CN）C 6 H 4 （6 ·H 2 O）和C 5 H 4 N-4（9b）的配合物的结构·HC CC 5 H 4 N-4·2H 2 O）通过单晶X射线衍射求出。在4种情况下，通过短的CHmoleculesπ相互作用将两个分子的CHCl 3结合到阴离子中，而对-吡啶基乙炔基衍生物高氧2分子通过适度的N⋯H–O–H⋯N分子间相互作用连接不同的阴离子，从而形成延伸的一维链。已经检查了配合物的光物理和电化学性质。它们都在液态和固态下显示出77和298 K时的发射，寿命在微秒范围内。在某些情况下，
• Redistribution reaction on a six-fold coordinated Sn(IV) atom and reactions towards axially unsymmetric substituted Sn(IV) porphyrins
  作者：Stefan Stadlbauer、Doris Grössl、Roland Fischer、Nicola Demitri、Frank Uhlig

  DOI：10.1016/j.jorganchem.2020.121470

  日期：2020.10

  Kocheshkov redistribution reaction were performed on the six fold coordinated tin(IV) atom using the axially coordinated Sn(IV) meso-tetra-phenylporphyrin system with axially trans di-chloro and trans di-acetylido substituted derivatives. The immobile four dentate porphyrin ligand enables the detailed investigation of these typically complex reaction systems on higher coordinated tin(IV) species. The thermally

  使用具有轴向反式二氯和反式二乙酰基取代衍生物的轴向配位的Sn（IV）内消旋四苯基卟啉体系对六倍配位的锡（IV）原子进行了Kocheshkov重分布反应的研究。固定的四齿卟啉配体是固定的，可以对较高配位的锡（IV）物种上这些典型的复杂反应系统进行详细研究。热活化反应显示出平衡。进一步地，选择性地合成和描述了一系列轴向不对称取代的Sn（IV）卟啉。
• BN‐Butafulvenes and Their Application in the Synthesis of Highly Substituted BN‐9,1‐Naphthalenes
  作者：Junyi Wang、Shuai Zhu、Wangyang Ma、Zhenyang Lin、Qing Ye

  DOI：10.1002/anie.202219062

  日期：2023.7.3

  BN‐butafulvenes, mono‐BN isosteres of butafulvene and highly strained isomers of azaborines and B‐amino boroles, have been synthesized via hydrolysis of the urana‐borabicyclic complexes obtained from the reactions of bis(alkynyl)boranes with an uranacyclopropene complex. Their 4‐dimethylaminopyridine (DMAP) adducts can further isomerize to 1,2,4,6‐multisubstituted BN‐9,1‐naphthalenes. Both NMR reaction monitoring and theoretical calculations point to a reaction mechanism involving dearomative insertion of DMAP followed by two consecutive 1,2‐hydrogen shifts. The photophysical studies of the highly substituted BN‐9,1‐naphthalenes reveal a notable redshift in both the UV/Vis absorption and emission spectra. The (TD)‐DFT calculations corroborate the experimental data, suggesting that the strong π‐donating amino substitution at the 1‐ and/or 6‐positions destabilizes the HOMO, and thus leading to a notable decrease of the HOMO–LUMO gap.

  摘要 通过水解双(炔基)硼烷与脲基环丙烯络合物反应得到的脲基硼双环络合物，合成了BN-butafulvenes、butafulvene 的单-BN 同素异形体以及氮杂硼烷和 B-氨基硼烷的高应变异构体。它们的 4-二甲氨基吡啶 (DMAP) 加合物可进一步异构化为 1,2,4,6-多取代的 BN-9,1-萘。核磁共振反应监测和理论计算都表明，反应机理涉及 DMAP 的脱芳香插入，然后发生两次连续的 1,2- 氢转移。对高度取代的 BN-9,1-萘进行的光物理研究表明，其紫外/可见吸收光谱和发射光谱都发生了明显的重移。(TD)-DFT 计算证实了实验数据，表明在 1 位和/或 6 位的强 π 供氨基取代破坏了 HOMO 的稳定性，从而导致 HOMO-LUMO 间隙显著减小。
• Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2)
  作者：Richard J. Whitby、Jozef Stec、Raymond D. Blind、Sally Dixon、Lisa M. Leesnitzer、Lisa A. Orband-Miller、Shawn P. Williams、Timothy M. Willson、Robert Xu、William J. Zuercher、Fang Cai、Holly A. Ingraham

  DOI：10.1021/jm1014296

  日期：2011.4.14

  The crystal structure of LRH-1 ligand binding domain bound to our previously reported agonist 3-(E-oct-4-en-4-y1)-1-phenylamino-2-phenyl-cis-bicyclo[3.3.0]oct-2-ene 5 is described. Two new classes of agonists in which the bridgehead anilino group from our first series was replaced with an alkoxy or 1-ethenyl group were designed, synthesized, and tested for activity in a peptide recruitment assay. Both new classes gave very active compounds, particularly against SF-1. Structure-activity studies led to excellent dual-LRH-1/SF-1 agonists (e.g., RJW100) as well as compounds selective for LRH-1 (RJW101) and SF-1 (RJW102 and RJW103). The series based on 1-ethenyl substitution was acid stable, overcoming a significant drawback of our original bridgehead anilino-substituted series. Initial studies on the regulation of gene expression in human cell lines showed excellent, reproducible activity at endogenous target genes.