Cucurbit[6]uril hidrato - ≥99% , CAS No.80262-44-8

CAS: 80262-44-8 Cat. No.: C395767 Peso molecular: 996.82 (anhydrous basis) Beilstein Registry Number: 4933186 Número EC: 805-571-7

GRADE & PURITY ≥99%

Synonyms

SCHEMBL16272338 | DTXSID101317823 | SCHEMBL13527759 | CHEBI:51432 | Cucurbit[6]uril (CB[6]) hydrate, 99% | Cucurbit[n]uril b | 3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.2

Storage

Conservar a 2-8°C,Protegido de la luz

Shipped In

Hielo húmedo

Descripción general

El hidrato de cucurbit[6]uril es un compuesto que forma cavitands para la complejación huésped-huésped. Se ha descrito que los cavitands formados con Cucurbit[6]uril alojan pequeñas moléculas, metales de transición y lantánidos, y complejos intercalantes de Pt(II). También se ha descrito que el cucurbit[6]uril aumenta la citotoxicidad de algunos intercalantes basados en Pt(II), y como se demostró además que los compuestos de cucurbit[n]uril (n = 6, 7, 8) evitan la degradación de los complejos metálicos por el glutatión, se han indicado como posibles cavitandos de interés para la administración de fármacos. También se ha descrito que el cucurbit[6]uril forma canales columnares altamente simétricos como cristales de hidrato.
Una molécula huésped que forma complejos huésped-huésped

Specifications

Sinónimos

SCHEMBL16272338 | DTXSID101317823 | SCHEMBL13527759 | CHEBI:51432 | Cucurbit[6]uril (CB[6]) hydrate, 99% | Cucurbit[n]uril b | 3, 5, 8, 10, 13, 15, 18, 20, 23, 25, 28, 30, 31, 33, 35, 37, 41, 43, 45, 47, 49, 51, 53, 55-tetracosazanonadecacyclo[25.3.3.36, 7.311, 12.316, 17.321, 22.2

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, Protegido de la luz

Enviado en

Hielo húmedo

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504757779
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757779
• Sonrisas canónicas: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
• IUPAC Name: 3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone
• InChIKey: MSBXTPRURXJCPF-UHFFFAOYSA-N
• INCHI: 1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2
• Isómeros SMILES: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C1=O
• WGK Alemania: 3
• Peso molecular: 996.82 (anhydrous basis)
• Beilstein: 4933186
• Reaxy-Rn: 4173784
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4173784&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Peptidomimetics
      • Subclass Oligoureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Peptidomimetics
• Subclass: Oligoureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligoureas
• Alternative Parents: Imidazolidinones Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oligourea - Imidazolidinone - Imidazolidine - Carbonic acid derivative - Urea - Azacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oligoureas. These are compounds containing several urea groups linked to each other. Urea is an organic compound with the formula CO(NH2)2.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic；Light sensitive
• Peso molecular: 996.800 g/mol
• XLogP3: -6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 0
• Exact Mass: 996.294 Da
• Monoisotopic Mass: 996.294 Da
• Topological Polar Surface Area: 283.000 Ų
• Heavy Atom Count: 72
• Formal Charge: 0
• Complexity: 2140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Qian Wang, Qin-Yuan He, Liu-Lin Zhao, Yue Wang, Rong Fang, Cong Luo, Wei-Tong Lu, Hong-Ya Jiang, Shi-Peng Sun, Xue-Li Cao.  (2023)  Coaxial electrospun nanofibrous substrates with tunable wettability for constructing cucurbit[n]uril-embedded organic solvent nanofiltration membranes.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.142880]

2. Jing Cai, Xue-Li Cao, Yi Zhao, Fu-Yi Zhou, Zhaoliang Cui, Yong Wang, Shi-Peng Sun.  (2020)  The establishment of high-performance anti-fouling nanofiltration membranes via cooperation of annular supramolecular Cucurbit[6]uril and dendritic polyamidoamine.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2020.117863]

3. Jiang Dandan, Li Zheng, Jia Qiong.  (2019)  Magnetic cucurbit[6]uril-based hypercrosslinked polymers for efficient enrichment of ubiquitin.  MICROCHIMICA ACTA,  186  (8): (1-8).  [PMID:31280386] [10.1007/s00604-019-3507-5]

4. Chenchen Zhang, Si Chen, Yi Zhao, Jianqiang Meng.  (2024)  Cucurbit[6]uril builds a water channel for improving the water/salt selectivity of polybenzimidazole.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2024.122411]

5. Yining Zhao, Ziye Liu, Ziting Liu, Juan Zhang, Jinghui Peng, Genxi Li.  (2025)  Diagnosis of prosthetic joint infection based on Cas12a-catalytic aggregation mediated by supramolecular chemistry.  BIOSENSORS & BIOELECTRONICS,      [PMID:40997710] [10.1016/j.bios.2025.118015]

6. Zong Li, Kaili Ni, Yifei Wang, Yuan Rui, Miaohui Wang, Haiping Lin, Peipei Huang, Qing Li.  (2025)  Cucurbit[6]uril-modified copper catalysts with stabilized Cu+ sites for C2+ production at ampere-level current densities.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2025.164531]

7. Xue-Li Cao, Jia-Lin Guo, Jing Cai, Mei-Ling Liu, Susilo Japip, Weihong Xing, Shi-Peng Sun.  (2019)  The encouraging improvement of polyamide nanofiltration membrane by cucurbituril-based host–guest chemistry.  AICHE JOURNAL,  66  (4): (e16879).  [PMID:] [10.1002/aic.16879]