Basic information
- Standard SMILES
O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN1C1C2N2CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN1C2=O)C%16C%15%23)C%14C%13%22)C%12C%11%21)C%10C9%20)C8C7%19)C6C5%18)C4C3%17- InChIKey
CONWISUOKHSUDR-UHFFFAOYSA-N- Molecular formula
- C48H48N32O16
- Average molar mass
- 1,329.1 g/mol
- Monoisotopic mass
- 1,328.39260358
Names & identifiers
- Preferred name
- Cucurbit[8]uril
- IUPAC
- 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
Names & synonyms
cucurbit[8]uril259886-51-6CUCURBIT(8)URILCB[8]Cucurbit[8]uril hydrateCucurbit[8]uril (CB[8]) hydrate, 99+%BDBM36303BDBM36310C48H48N32O16Cucurbit[8]uril (CB[8]) hydrateCurcubit[8]urilCucurbit[8]uril hydrate contains acid of crystalization
Show more names
SAMPL3, H3Cucurbit[8]uril (CB[8])orb1304028SCHEMBL16272341BDBM36284CHEBI:51433MFCD03456501AKOS015915607
Database identifiers
- PubChem CID
- 16133299
- ChEBI
CHEBI:51433- Nikkaji
- J1.256.302G、J1.530.538J
Properties
Computed structural properties
- XLogP
- -9.1
- Topological polar surface area
- 377 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 0
- Heavy atoms
- 96
- Formal charge
- 0
- Complexity
- 2,960
Related reactions
4 records
Compound notes
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