Mol Weight - 428.622
Smiles - CC(C)(c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(C4(C)C)[nH]3)[nH]2)[nH]1)c1ccc4[nH]1
| Property Name | Property Value |
| Mol Name | meso-Octamethylcalix(4)pyrrole |
| Molweight | 428.622 |
| Monoisotopic Mass | 428.293996 |
| Clogp | 2.9112 |
| Clogs | -1.91 |
| H Acceptors | 4 |
| H Donors | 4 |
| Total Surface Area | 337.04 |
| Relative Psa | 0.16603 |
| Polar Surface Area | 63.16 |
| Druglikeness | -0.63267 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.34375 |
| Molecular Flexibility | 0.26351 |
| Molecular Complexity | 0.90925 |
| Fragments | 1 |
| Non H Atoms | 32 |
| Non Ch Atoms | 4 |
| Electronegative Atoms | 4 |
| Rings Closures | 5 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3 Atoms | 12 |
| Symmetric Atoms | 27 |
| Aromatic Nitrogens | 4 |
| Smiles | CC(C)(c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(C4(C)C)[nH]3)[nH]2)[nH]1)c1ccc4[nH]1 |
| InChIKey | InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3 |
| InChI | XZCHDFOYWDLFEY-UHFFFAOYSA-N |
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1 — meso-Octamethylcalix(4)pyrrole | 2 — meso-Octamethylcalix(4)pyrrole