Tetraundecyl calix[4]resorcinarene | SBID = 271 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C72H112O8 | ||
| M / g/mol: | 1105.68 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Tetraundecyl calix[4]resorcinarene
- Preferred Abbreviation: Cx4R-C11
- IUPAC Name: 2,4,6,8-tetraundecyl-1,3,5,7(1,3)-tetrabenzenacyclooctaphan-14,16,34,36,54,56,74,76-octaol
- CAS:
- CID: -43
- InChiKey: NLPGYPIHQCVVRO-UHFFFAOYSA-N
- InChi: InChI=1S/C72H112O8/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59(67(75)49-65(57)73)54(42-38-34-30-26-22-18-14-10-6-2)61-47-63(71(79)51-69(61)77)56(44-40-36-32-28-24-20-16-12-8-4)64-48-62(70(78)52-72(64)80)55(60-46-58(53)66(74)50-68(60)76)43-39-35-31-27-23-19-15-11-7-3/h45-56,73-80H,5-44H2,1-4H3
- CanoSmiles: OC1=C(C(CCCCCCCCCCC)C2=C(O)C=C(O)C(C(CCCCCCCCCCC)C3=CC(C(CCCCCCCCCCC)C4=C(O)C=C(O)C5=C4)=C(O)C=C3O)=C2)C=C(C5CCCCCCCCCCC)C(O)=C1
- IsoSmiles: OC1=C(C(CCCCCCCCCCC)C2=C(O)C=C(O)C(C(CCCCCCCCCCC)C3=C(O)C=C(O)C4=C3)=C2)C=C(C(CCCCCCCCCCC)C5=CC(C4CCCCCCCCCCC)=C(O)C=C5O)C(O)=C1
