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94544

Sigma-Aldrich

Cucurbit[6]uril hydrate

contains acid of crystalization

Synonym(s):

Cucurbituril

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About This Item

Empirical Formula (Hill Notation):
C36H36N24O12 · xH2O
CAS Number:
80262-44-8
Molecular Weight:
996.82 (anhydrous basis)
Beilstein:
4933186
MDL number:
MFCD05664716
UNSPSC Code:
12352005
PubChem Substance ID:
57653616
NACRES:
NA.22

form

powder

contains

acid of crystalization

SMILES string

[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H][C@@]12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN(C3=O)[C@]1([H])N%14CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN2C%14=O)[C@]4([H])[C@@]5%19[H])[C@]6([H])[C@@]7%18[H])[C@]8([H])[C@@]9%17[H])[C@]%10([H])[C@@]%11%16[H])[C@]%12([H])[C@@]%13%15[H]

InChI

1S/C36H36N24O12.12H2O/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;12*1H2/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+,24-;;;;;;;;;;;;

InChI key

OJYUBEBOTWDXDN-BUVXLTGGSA-N

Other Notes

Host molecule forming host-guest complexes, e.g. with dyes; with metals

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

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Liping Cao et al.
Organic letters, 14(12), 3072-3075 (2012-06-02)
The building block synthesis of a derivative of CB[6] that bears a reactive propargyloxy group and its functionalization by click chemistry to yield 1 which contains a covalently attached isobutylammonium group is presented. Compound 1 undergoes self-assembly to yield a
Sung Woo Heo et al.
Analytical chemistry, 83(20), 7916-7923 (2011-09-20)
The gas phase host-guest chemistry between cucurbit[6]uril (CB[6]) and peptide is investigated using electrospray ionization mass spectrometry (ESI-MS). CB[6] exhibits a high preference to interacting with a Lys residue in a peptide forming a CB[6]-peptide complex. Collisionally activated CB[6] complexes
Tsuyoshi Minami et al.
Journal of the American Chemical Society, 134(49), 20021-20024 (2012-12-01)
A supramolecular assay based on two fluorescent cucurbit[n]uril probes enables the recognition and quantification of nitrosamines, including cancer-associated nitrosamines, compounds that are difficult to recognize. The cross-reactive sensor leverages weak interactions and competition among the probe, metal, and guest, yielding
D.W. Park et al.
Angewandte Chemie (International Edition in English), 110, 83-83 (1998)
Roberta Pievo et al.
Chemphyschem : a European journal of chemical physics and physical chemistry, 13(11), 2659-2661 (2012-06-14)
Distance determination: The use of pulsed electron-electron double resonance (PELDOR/DEER) spectroscopy to determine the distances among the end units of a paramagnetic cucurbit[6]uril-based rotaxane is demonstrated.
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