Base information
| Cat. No. | |
| CAS No. | 1403461-00-6 |
| Product Name | |
| MDL. |
Computed Properties
| Property Name | Property Value |
| Molecular Formula | C96H52Cl2Fe2N8O32Zr6 |
| Molecular Weight | 2559.41 |
| Exact Mass | 2549.5 |
| XLogP3 | 6.6508 |
| Mr | 489.993 |
| PSA | 727.02 |
| Sequence | - |
| Atom number | 198 |
| Bond number | 234 |
| Ring number | 37 |
| Rotor number | 16 |
| Residues number | 0 |
| Canonical smiles | [O-]C(=O)c1ccc(cc1)C1=C2C=CC3=N2[Fe+3]24([N-]5C1=CC=C5C(=C1N4=C(C(=C4[N-]2C(=C3c2ccc(cc2)C2=[O][Zr+4]356([O-])([O-])[O-]7[Zr+4]89%10[O-]3[Zr+4]3%11([O-]5[Zr+4]5%12([O-]2)[O-]6[Zr+4]27([O-]%12[Zr+4]([O-]35)([O-]9%11)([O-]%102)([O-])([O-])[O]=C([O-]8)c2ccc(cc2)C2=C3C=CC5=C(c6ccc(cc6)C(=O)[O-])C6=N7[Fe+3]8([N-]35)(N3=C2C=CC3=C(C2=CC=C([N-]82)C(=C7C=C6)c2ccc(cc2)C(=O)[O-])c2ccc(cc2)C(=O)[O-])[Cl-])([O-])[O-])([O-])[O-])C=C4)c2ccc(cc2)C(=O)[O-])C=C1)c1ccc(cc1)C(=O)[O-])[Cl-] |
