ExBox.4PF6 | SBID = 657 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 12 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | |||
| 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: | C48H40F24N4P4 | ||
| M / g/mol: | 1252.73 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, typical host, charged
- Name: ExBox.4PF6
- Preferred Abbreviation: ExBox.4PF6
- IUPAC Name: 1,3,9(4,1),7(1,4)-tetrapyridin-1-iuma-2,5,8,11(1,4)-tetrabenzenacyclododecaphane-11,31,71,91-tetraium hexafluorophosphate(V)
- CAS:
- CID: -171
- InChiKey: BHMRTXHRSZFSMJ-UHFFFAOYSA-N
- InChi: InChI=1S/C48H40N4.4F6P/c1-2-38-4-3-37(1)33-49-25-17-45(18-26-49)41-9-11-43(12-10-41)47-21-29-51(30-22-47)35-39-5-7-40(8-6-39)36-52-31-23-48(24-32-52)44-15-13-42(14-16-44)46-19-27-50(34-38)28-20-46;4*1-7(2,3,4,5)6/h1-32H,33-36H2;;;;/q+4;4*-1
- CanoSmiles:
- IsoSmiles: F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.C1(C2=CC=C(C3=CC=[N+](CC4=CC=C(C=C4)C5)C=C3)C=C2)=CC=[N+](CC6=CC=C(C[N+]7=CC=C(C8=CC=C(C9=CC=[N+]5C=C9)C=C8)C=C7)C=C6)C=C1
