chempirical

Cucurbituril

C36H36N24O12CAS 80262-44-8996.84 g/mol

Open in Covalent MOL file
ONNONNONNONNONNONNNNONNONNONNONNONNO
Urea

Properties

Molecular formula
C36H36N24O12
Molar mass
996.84 g/mol
Exact mass
996.2945 Da
Melting point
above 300 °C
logP
-5.66Crippen estimate
Polar surface area
282.6 Ų
H-bond donors / acceptors
0 / 12
Rotatable bonds
0

Identifiers

CAS number
80262-44-8
SMILES
O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1C2N2CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN1C2=O)C%12C%11%17)C%10C9%16)C8C7%15)C6C5%14)C4C3%13
InChIKey
MSBXTPRURXJCPF-UHFFFAOYSA-N
InChI
InChI=1S/C36H36N24O12/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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • 1H,4H,14H,17H-2,16:3,15-Dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1′′′,6′′′:5′′,6′′,7′′]cycloocta[1′′,2′′,3′′:3′,4′]pentaleno[1′,6′:5,6,7]cycloocta[1,2,3-gh:1′,2′,3′-g'h′]cycloocta[1,2,3-cd:5,6,7-c'd′]dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone, dodecahydro-
  • Dodecahydro-1H,4H,14H,17H-2,16:3,15-dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1′′′,6′′′:5′′,6′′,7′′]cycloocta[1′′,2′′,3′′:3′,4′]pentaleno[1′,6′:5,6,7]cycloocta[1,2,3-gh:1′,2′,3′-g'h′]cycloocta[1,2,3-cd:5,6,7-c'd′]dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone

Work with Cucurbituril

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tetramethylolacetylenediurea5395-50-657 % similar Mx 27017464-88-950 % similar Tetraacetylglycoluril10543-60-932 % similar N,N,N′,N′-Tetraethylurea1187-03-730 % similar 1,3-Dimethyl-2-imidazolidinone80-73-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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