Zorb[4]arene | SBID = 2442 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 24 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | 110.76 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 19.36 | ||
| 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: | C80H104O12 | ||
| M / g/mol: | 1257.67456 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical host
- Name: Zorb[4]arene
- Preferred Abbreviation: Zorb[4]arene
- IUPAC Name:
- CAS:
- CID: -1043
- InChiKey: RGYJQCYNHZZYNJ-UHFFFAOYSA-N
- InChi: InChI=1S/C80H104O12/c1-9-17-41-85-73-65-49-81-51-67-59-35-27-28-36-60(59)69(77(89-45-21-13-5)75(67)87-43-19-11-3)53-83-55-71-63-39-31-32-40-64(63)72(80(92-48-24-16-8)79(71)91-47-23-15-7)56-84-54-70-62-38-30-29-37-61(62)68(76(88-44-20-12-4)78(70)90-46-22-14-6)52-82-50-66(74(73)86-42-18-10-2)58-34-26-25-33-57(58)65/h25-40H,9-24,41-56H2,1-8H3
- CanoSmiles: CCCCOc1c(OCCCC)c2COCc3c(OCCCC)c(OCCCC)c(c4c3cccc4)COCc3c(c(c(COCc4c(c(c(COCc1c1c2cccc1)c1ccccc41)OCCCC)OCCCC)c1c3cccc1)OCCCC)OCCCC
- IsoSmiles: CCCCOC1=C(COCC2=C(OCCCC)C(OCCCC)=C(COC3)C4=C2C=CC=C4)C(C=CC=C5)=C5C(COCC6=C(OCCCC)C(OCCCC)=C(COCC7=C(OCCCC)C(OCCCC)=C3C8=C7C=CC=C8)C9=C6C=CC=C9)=C1OCCCC
