Corral[5]arene | SBID = 2413 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 23 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | 92.3 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 17.95 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C80H60O10 | ||
| M / g/mol: | 1181.3264 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical host
- Name: Corral[5]arene
- Preferred Abbreviation: Corral[5]arene
- IUPAC Name:
- CAS:
- CID: -1014
- InChiKey: NVDJACRSCONGQJ-UHFFFAOYSA-N
- InChi: InChI=1S/C80H60O10/c1-81-64-24-31-71-51-21-38-78(88-8)61(41-51)18-15-55-45-65(82-2)25-32-72(55)52-22-39-79(89-9)62(42-52)19-16-56-46-66(83-3)26-33-73(56)53-23-40-80(90-10)63(43-53)20-17-60-50-70(87-7)30-37-77(60)76-36-29-69(86-6)49-59(76)14-13-58-48-68(85-5)28-35-75(58)74-34-27-67(84-4)47-57(74)12-11-54(71)44-64/h21-50H,1-10H3
- CanoSmiles: COc1ccc2-c3ccc(c(c3)C#Cc3cc(OC)ccc3-c3ccc(c(c3)C#Cc3cc(OC)ccc3-c3cc(C#Cc4c(-c5c(C#Cc6c(-c7c(C#Cc2c1)cc(OC)cc7)ccc(c6)OC)cc(OC)cc5)ccc(c4)OC)c(OC)cc3)OC)OC
- IsoSmiles: COC(C=C1)=CC(C#CC2=C(C3=C(C#CC4=CC(C5=CC=C(OC)C=C5C#C6)=CC=C4OC)C=C(OC)C=C3)C=CC(OC)=C2)=C1C7=CC=C(OC)C=C7C#CC(C=C(OC)C=C8)=C8C9=CC=C(OC)C(C#CC%10=CC(OC)=CC=C%10C%11=CC=C(OC)C6=C%11)=C9
