Calix[4]arene | SBID = 156 | Compound |
Structure
Molecular Properties
| Interactions: | 66 | ||
| PubChem TPSA/Å2: | 80.9 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 6.3 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 332.2 | ||
| Sum Formula: | C28H24O4 | ||
| M / g/mol: | 424.496 | ||
| Complexity: | 466.0 | ||
| Number of Conformers: | 4.0 |
Identifiers
- Tags: macrocycle, calixarene, typical host
- Name: Calix[4]arene
- Preferred Abbreviation: Cx4
- IUPAC Name: pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,26,27,28-tetrol
- CAS: 74568-07-3
- CID: 562409
- InChiKey: YPNHVQZZPXPQOS-UHFFFAOYSA-N
- InChi: InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2
- CanoSmiles: C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=CC=CC(=C4O)CC5=CC=CC1=C5O)O)O
- IsoSmiles: C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=CC=CC(=C4O)CC5=CC=CC1=C5O)O)O
