C116H84N24O16 — CID 158396635
3-(acridin-9-yldiazenyl)-2-hydroxynaphthalene-1-carboxamide;3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxamide;2-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxamide;methyl 3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxylate (PubChem CID 158396635) has the molecular formula C116H84N24O16 and a molecular weight of 2070.10 g/mol. Its IUPAC name is 3-(acridin-9-yldiazenyl)-2-hydroxynaphthalene-1-carboxamide;3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxamide;2-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxamide;methyl 3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxylate.
| Compound Name | 3-(acridin-9-yldiazenyl)-2-hydroxynaphthalene-1-carboxamide;3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxamide;2-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxamide;methyl 3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxylate |
|---|---|
| PubChem CID | 158396635 |
| Molecular Formula | C116H84N24O16 |
| Molecular Weight | 2070.10 g/mol |
| Exact Mass | 2068.65 |
| IUPAC Name | 3-(acridin-9-yldiazenyl)-2-hydroxynaphthalene-1-carboxamide;3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxamide;2-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxamide;methyl 3-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyrazine-2-carboxylate;methyl 4-[[3-hydroxy-4-(phenylcarbamoyl)naphthalen-2-yl]diazenyl]pyridine-3-carboxylate |
| SMILES | COC(=O)c1cnccc1/N=N/c1cc2ccccc2c(C(=O)Nc2ccccc2)c1O.COC(=O)c1nccnc1/N=N/c1cc2ccccc2c(C(=O)Nc2ccccc2)c1O.NC(=O)c1c(O)c(/N=N/c2c3ccccc3nc3ccccc23)cc2ccccc12.NC(=O)c1cccnc1/N=N/c1cc2ccccc2c(C(=O)Nc2ccccc2)c1O.NC(=O)c1nccnc1/N=N/c1cc2ccccc2c(C(=O)Nc2ccccc2)c1O |
| InChI | InChI=1S/C24H18N4O4.C24H16N4O2.C23H17N5O4.C23H17N5O3.C22H16N6O3/c1-32-24(31)18-14-25-12-11-19(18)27-28-20-13-15-7-5-6-10-17(15)21(22(20)29)23(30)26-16-8-3-2-4-9-16;25-24(30)21-15-8-2-1-7-14(15)13-20(23(21)29)27-28-22-16-9-3-5-11-18(16)26-19-12-6-4-10-17(19)22;1-32-23(31)19-21(25-12-11-24-19)28-27-17-13-14-7-5-6-10-16(14)18(20(17)29)22(30)26-15-8-3-2-4-9-15;24-21(30)17-11-6-12-25-22(17)28-27-18-13-14-7-4-5-10-16(14)19(20(18)29)23(31)26-15-8-2-1-3-9-15;23-20(30)18-21(25-11-10-24-18)28-27-16-12-13-6-4-5-9-15(13)17(19(16)29)22(31)26-14-7-2-1-3-8-14/h2-14,29H,1H3,(H,26,30);1-13,29H,(H2,25,30);2-13,29H,1H3,(H,26,30);1-13,29H,(H2,24,30)(H,26,31);1-12,29H,(H2,23,30)(H,26,31)/b5*28-27+ |
| InChIKey | GXPUBEQRLORSAO-AJODKAFZSA-N |
| XLogP | 24.75 |
| TPSA | 613.25 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2070.10 |
| LogP ≤ 5 | 24.75 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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