cucurbit[10]uril | SBID = 2078 | Compound |
Structure
Molecular Properties
| Interactions: | 16 | ||
| PubChem TPSA/Å2: | 471.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -11.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 20.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C60H60N40O20 | ||
| M / g/mol: | 1661.4 | ||
| Complexity: | 3800.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: typical host
- Name: cucurbit[10]uril
- Preferred Abbreviation: CB10
- IUPAC Name: 3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,43,45,48,50,51,53,55,57,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-tetracontazahentriacontacyclo[45.3.3.36,7.311,12.316,17.321,22.326,27.331,32.336,37.341,42.22,51.246,53.13,50.15,8.110,13.115,18.120,23.125,28.130,33.135,38.140,43.145,48.155,61.157,91.163,65.167,69.171,73.175,77.179,81.183,85.187,89]hectane-54,56,58,59,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-icosone
- CAS:
- CID: 16150917
- InChiKey: AJJRSBHJPIUSSF-UHFFFAOYSA-N
- InChi: InChI=1S/C60H60N40O20/c101-41-61-1-62-22-24-66(42(62)102)4-70-26-28-74(46(70)106)8-78-30-32-82(50(78)110)12-86-34-36-90(54(86)114)16-94-38-40-98(58(94)118)19-97-39-37-93(57(97)117)15-89-35-33-85(53(89)113)11-81-31-29-77(49(81)109)7-73-27-25-69(45(73)105)3-65(41)23-21(61)63-2-64(22)44(104)68(24)6-72(26)48(108)76(28)10-80(30)52(112)84(32)14-88(34)56(116)92(36)18-96(38)60(120)100(40)20-99(39)59(119)95(37)17-91(35)55(115)87(33)13-83(31)51(111)79(29)9-75(27)47(107)71(25)5-67(23)43(63)103/h21-40H,1-20H2
- CanoSmiles: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C%18N(C5=O)CN5C%19C%20N(C5=O)CN5C%21C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN%21C1=O
- IsoSmiles: C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C%18N(C5=O)CN5C%19C%20N(C5=O)CN5C%21C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN%19C(=O)N%20CN%21C1=O
