Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-; |
InChIKey | InChI | 1.06 | XVFTZEQSXCJEIQ-QDJBTJTOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [Fe]1n2c3ccc2C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C3)C=C6)N15 |
SMILES | CACTVS | 3.385 | [Fe]1n2c3ccc2C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C3)C=C6)N15 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2n3c1C=C4C=CC5=[N]4[Fe]36[N]7=C(C=CC7=C2)C=C8N6C(=C5)C=C8 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2n3c1C=C4C=CC5=[N]4[Fe]36[N]7=C(C=CC7=C2)C=C8N6C(=C5)C=C8 |