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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

Quality Level

100

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

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Certificates of Analysis (COA)

Lot/Batch Number
BCCG1782
BCCC4921
BCBZ8547
BCBW1923
BCBT2050

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R. Neugebauer et al.
J. Chem. Soc. Perkin Trans. II, 529-529 (1998)
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
D.W. Park et al.
Angewandte Chemie (International Edition in English), 110, 83-83 (1998)
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
H.lJ. Buschmann, E. Schollmeyer
Textilveredelung, 33, 44-44 (1998)
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