C224H218F5Fe2N23O7-2 — CID 172973043
benzo[h]quinoline;2-(4-tert-butylphenyl)pyridine;carbanide;cyclopentane;2-cyclopentylpyridine;2,4-difluoro-6-phenylpyridine;N,1-diphenylmethanimine;iron;(E)-N-methoxy-1-phenylethanimine;2-(4-methoxyphenyl)pyridine;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;2-(4-methylphenyl)pyridine;4-methyl-2-phenylpyridine;N-(2-methylpropyl)-1-phenylethanimine;2-(4-nitrophenyl)pyridine;2-phenyl-1,3-benzoxazole;2-phenyl-4,5-dihydro-1,3-oxazole;2-phenylpyrazine;2-phenylpyridine;2-phenylpyrimidine;(3-pyridin-2-ylphenyl)methanol;2-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 172973043) has the molecular formula C224H218F5Fe2N23O7-2 and a molecular weight of 3551.04 g/mol. Its IUPAC name is benzo[h]quinoline;2-(4-tert-butylphenyl)pyridine;carbanide;cyclopentane;2-cyclopentylpyridine;2,4-difluoro-6-phenylpyridine;N,1-diphenylmethanimine;iron;(E)-N-methoxy-1-phenylethanimine;2-(4-methoxyphenyl)pyridine;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;2-(4-methylphenyl)pyridine;4-methyl-2-phenylpyridine;N-(2-methylpropyl)-1-phenylethanimine;2-(4-nitrophenyl)pyridine;2-phenyl-1,3-benzoxazole;2-phenyl-4,5-dihydro-1,3-oxazole;2-phenylpyrazine;2-phenylpyridine;2-phenylpyrimidine;(3-pyridin-2-ylphenyl)methanol;2-[4-(trifluoromethyl)phenyl]pyridine.
| Compound Name | benzo[h]quinoline;2-(4-tert-butylphenyl)pyridine;carbanide;cyclopentane;2-cyclopentylpyridine;2,4-difluoro-6-phenylpyridine;N,1-diphenylmethanimine;iron;(E)-N-methoxy-1-phenylethanimine;2-(4-methoxyphenyl)pyridine;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;2-(4-methylphenyl)pyridine;4-methyl-2-phenylpyridine;N-(2-methylpropyl)-1-phenylethanimine;2-(4-nitrophenyl)pyridine;2-phenyl-1,3-benzoxazole;2-phenyl-4,5-dihydro-1,3-oxazole;2-phenylpyrazine;2-phenylpyridine;2-phenylpyrimidine;(3-pyridin-2-ylphenyl)methanol;2-[4-(trifluoromethyl)phenyl]pyridine |
|---|---|
| PubChem CID | 172973043 |
| Molecular Formula | C224H218F5Fe2N23O7-2 |
| Molecular Weight | 3551.04 g/mol |
| Exact Mass | 3548.60 |
| IUPAC Name | benzo[h]quinoline;2-(4-tert-butylphenyl)pyridine;carbanide;cyclopentane;2-cyclopentylpyridine;2,4-difluoro-6-phenylpyridine;N,1-diphenylmethanimine;iron;(E)-N-methoxy-1-phenylethanimine;2-(4-methoxyphenyl)pyridine;N-methyl-N-[(E)-1-phenylethylideneamino]methanamine;2-(4-methylphenyl)pyridine;4-methyl-2-phenylpyridine;N-(2-methylpropyl)-1-phenylethanimine;2-(4-nitrophenyl)pyridine;2-phenyl-1,3-benzoxazole;2-phenyl-4,5-dihydro-1,3-oxazole;2-phenylpyrazine;2-phenylpyridine;2-phenylpyrimidine;(3-pyridin-2-ylphenyl)methanol;2-[4-(trifluoromethyl)phenyl]pyridine |
| SMILES | C(=N/c1ccccc1)\c1ccccc1.C/C(=N\CC(C)C)c1ccccc1.C/C(=N\N(C)C)c1ccccc1.C1CCCC1.CC(C)(C)c1ccc(-c2ccccn2)cc1.CO/N=C(\C)c1ccccc1.COc1ccc(-c2ccccn2)cc1.Cc1ccc(-c2ccccn2)cc1.Cc1ccnc(-c2ccccc2)c1.FC(F)(F)c1ccc(-c2ccccn2)cc1.Fc1cc(F)nc(-c2ccccc2)c1.O=[N+]([O-])c1ccc(-c2ccccn2)cc1.OCc1cccc(-c2ccccn2)c1.[CH3-].[CH3-].[Fe].[Fe].c1ccc(-c2ccccn2)cc1.c1ccc(-c2cnccn2)cc1.c1ccc(-c2nc3ccccc3o2)cc1.c1ccc(-c2ncccn2)cc1.c1ccc(C2=NCCO2)cc1.c1ccc(C2CCCC2)nc1.c1ccc2c(c1)ccc1cccnc12 |
| InChI | InChI=1S/C15H17N.C13H9NO.C13H9N.C13H11N.C12H8F3N.2C12H11NO.2C12H11N.C12H17N.C11H7F2N.C11H8N2O2.C11H9N.2C10H8N2.C10H14N2.C10H13N.C9H9NO.C9H11NO.C5H10.2CH3.2Fe/c1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12;14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-10(2)9-13-11(3)12-7-5-4-6-8-12;12-9-6-10(14-11(13)7-9)8-4-2-1-3-5-8;14-13(15)10-6-4-9(5-7-10)11-3-1-2-8-12-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-5-9(6-3-1)10-11-7-4-8-12-10;1-2-4-9(5-3-1)10-8-11-6-7-12-10;1-9(11-12(2)3)10-7-5-4-6-8-10;1-2-6-9(5-1)10-7-3-4-8-11-10;1-2-4-8(5-3-1)9-10-6-7-11-9;1-8(10-11-2)9-6-4-3-5-7-9;1-2-4-5-3-1;;;;/h4-11H,1-3H3;1-9H;1-9H;1-11H;1-8H;2-9H,1H3;1-8,14H,9H2;2*2-9H,1H3;4-8,10H,9H2,1-3H3;1-7H;1-8H;1-9H;2*1-8H;4-8H,1-3H3;3-4,7-9H,1-2,5-6H2;1-5H,6-7H2;3-7H,1-2H3;1-5H2;2*1H3;;/q;;;;;;;;;;;;;;;;;;;;2*-1;;/b;;;14-11+;;;;;;13-11+;;;;;;11-9+;;;10-8+;;;;; |
| InChIKey | XUQHEKRAZDNOAS-RPTUJJQJSA-N |
| XLogP | 56.19 |
| TPSA | 375.48 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 261 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3551.04 |
| LogP ≤ 5 | 56.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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