Cucurbit[8]uril hydrate - Materials / Alfa Chemistry

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Hydrophilic Polymers

Cucurbit[8]uril hydrate

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Catalog Number

ACMA00003286

Product Name

Cucurbit[8]uril hydrate

Structure

Category

Hydrophilic Polymers

Description

Cucurbiturils are macrocyclic molecules made of glycoluril monomers linked by methylene bridges. The oxygen atoms are located along the edges of the band and are tilted inwards, forming a partly enclosed cavity.
Cucurbiturils are commonly written as cucurbit[n]uril, where n is the number of glycoluril units. Two common abbreviations are CB[n], or simply CBn.

IUPAC Name

3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,41,43,45,47,51,53,55,57,59,61,63,65,67,69,71,73-dotriacontazapentacosacyclo[35.3.3.36,7.311,12.316,17.321,22.326,27.331,32.22,41.236,43.13,40.15,8.110,13.115,18.120,23.125,28.130,33.135,38.145,51.147,73.153,55.157,59.161,63.165,67.169,71]octacontane-44,46,48,49,50,52,54,56,58,60,62,64,66,68,70,72-hexadecone;hydrate

Molecular Weight

1347.1g/mol

Molecular Formula

C48H48N32O16 · xH2O · xHCl

Canonical SMILES

O.Cl.O=C1N2CN3C4C5N(CN6C7C8N(CN9C%10C%11N(CN%12C%13C%14N(CN%15C%16C%17N(CN%18C%19C%20N(CN%21C%22C%23N(CN1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O

InChI

1S/C48H48N32O16.ClH.H2O/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83;;/h17-32H,1-16H2;1H;1H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-;;

InChI Key

COYIBPCTQSGIKE-IIKCYMFNSA-N

Application

Chemists have used cucurbituril for a variety of applications, including drug delivery, asymmetric synthesis, molecular switching, and dye tuning.

Complexity

2960

Covalently-Bonded Unit Count

Exact Mass

1346.403168g/mol

Features And Benefits

These compounds are particularly interesting to chemists because they are suitable hosts for an array of neutral and cationic species. The binding mode is thought to occur through hydrophobic interactions, and, in the case of cationic guests, through cation-dipole interactions as well. The dimensions of cucurbiturils are generally on the ~ 10 Å size scale. For instance, the cavity of cucurbit[6]uril has a height ~ 9.1 Å, an outer diameter of ~ 5.8 Å, and an inner diameter of ~ 3.9 Å.

Formal Charge

Heavy Atom Count

MDL Number

MFCD03456501

Monoisotopic Mass

1346.403168g/mol

Packaging

Packaging
100 mg in glass insert

Rotatable Bond Count

Storage Temperature

2-8°C

MSDS