545201

Cucurbit[7]uril hydrate

contains acid of crystalization

• Synonym(s): (CB[7]) hydrate
• Linear Formula: C₄₂H₄₂N₂₈O₁₄ · xH₂O · xHCl
• MDL number: MFCD03456500
• UNSPSC Code: 12162002
• PubChem Substance ID: 329758036
• NACRES: NA.23

Properties

• form: solid
• contains: acid of crystalization
• SMILES string: O.Cl.O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN%18C%19C%20N(CN1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
• InChI: 1S/C42H42N28O14.ClH.H2O/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73;;/h15-28H,1-14H2;1H;1H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+;;
• InChI key: AYRJHMOIVADVIC-AGNAEYGZSA-N

Description

General description

Cucurbit[7]uril hydrate is a non-toxic hostmacrocycle wide used as a ligand in complexation reactions, such as the synthesisof novel uranyl ion complexes, host-guest complexes with albendazole andinclusion complexes with Stenhouse adducts.

Application

• Shape-induced selective separation of ortho-substituted benzene isomers enabled by cucurbit[7]uril host macrocycles: Demonstrates the use of Cucurbit[7]uril for the selective separation of ortho-substituted benzene isomers, utilizing its unique shape-induced properties (Zhang et al., 2020).
• Supramolecular gating of guest release from cucurbit[7]uril using de novo design: Explores computational design to modulate the release kinetics of encapsulated guest molecules from Cucurbit[7]uril, enhancing control over molecular release mechanisms (Lambert et al., 2022).
• Enhanced energy conversion of Z907-based solar cells by Cucurbit[7]uril macrocycles: Investigates the effects of adding Cucurbit[7]uril to solar cells, showing improvement in energy conversion efficiency, suggesting potential applications in photovoltaic devices (Al-Dmour et al., 2019).

Other Notes

May contain ca. 20% water. Contains acid of crystallization.

Safety Information

• Storage Class Code: 11 - Combustible Solids
• WGK: WGK 3
• Flash Point(F): Not applicable
• Flash Point(C): Not applicable
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves