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Cucurbituril
CAS: 80262-44-8 | C36H36N24O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80262-44-8
Molecular Formula:
C36H36N24O12
Molecular Mass:
996.84 g/mol
Names and Synonyms:
Cucurbituril
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
Cucurbituril
Identifiers:
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
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
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 996.84 g/mol | CAS Common Chemistry |
| 996.8399999999995 g/mol | RDKit | |
| 996.294452592 g/mol | RDKit | |
| Canonical SMILES | O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C%13N%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(C%14)C%12C%11%19)C%10C9%18)C8C7%17)C6C5%16)C4C3%15)C2%13 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MSBXTPRURXJCPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Cucurbituril | CAS Common Chemistry |
| Heavy Atom Count | 72 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 282.6000000000001 Ų | RDKit |
| LogP | -5.664000000000001 | RDKit |
| Molar Refractivity | 212.74799999999948 | RDKit |
