C128H79Br6N21O7 — CID 158866945
2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide;1-(5-bromo-1H-indol-3-yl)-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-6-yl]methanimine;2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole-6-carboxylic acid;6-bromo-2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole (PubChem CID 158866945) has the molecular formula C128H79Br6N21O7 and a molecular weight of 2502.60 g/mol. Its IUPAC name is 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide;1-(5-bromo-1H-indol-3-yl)-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-6-yl]methanimine;2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole-6-carboxylic acid;6-bromo-2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole.
| Compound Name | 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide;1-(5-bromo-1H-indol-3-yl)-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-6-yl]methanimine;2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole-6-carboxylic acid;6-bromo-2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole |
|---|---|
| PubChem CID | 158866945 |
| Molecular Formula | C128H79Br6N21O7 |
| Molecular Weight | 2502.60 g/mol |
| Exact Mass | 2495.16 |
| IUPAC Name | 2-amino-N-[2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazol-6-yl]acetamide;1-(5-bromo-1H-indol-3-yl)-N-[2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazol-6-yl]methanimine;2-(5-bromo-1H-indol-3-yl)-6,9-dinitro-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole-6-carboxylic acid;6-bromo-2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-d]imidazole |
| SMILES | Brc1ccc2[nH]cc(/C=N/c3ccc4c(c3)c3ccccc3c3[nH]c(-c5c[nH]c6ccc(Br)cc56)nc43)c2c1.Cc1[nH]c2ccccc2c1-c1nc2c3ccccc3c3cc(Br)ccc3c2[nH]1.NCC(=O)Nc1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21.O=C(O)c1ccc2c(c1)c1ccccc1c1nc(-c3c[nH]c4ccc(Br)cc34)[nH]c21.O=[N+]([O-])c1ccc2c(c1)c1cc([N+](=O)[O-])ccc1c1[nH]c(-c3c[nH]c4ccc(Br)cc34)nc21 |
| InChI | InChI=1S/C32H19Br2N5.C25H18BrN5O.C24H14BrN3O2.C24H16BrN3.C23H12BrN5O4/c33-18-5-9-28-24(11-18)17(15-36-28)14-35-20-7-8-23-25(13-20)21-3-1-2-4-22(21)30-31(23)39-32(38-30)27-16-37-29-10-6-19(34)12-26(27)29;26-13-5-8-21-19(9-13)20(12-28-21)25-30-23-16-4-2-1-3-15(16)18-10-14(29-22(32)11-27)6-7-17(18)24(23)31-25;25-13-6-8-20-18(10-13)19(11-26-20)23-27-21-15-4-2-1-3-14(15)17-9-12(24(29)30)5-7-16(17)22(21)28-23;1-13-21(18-8-4-5-9-20(18)26-13)24-27-22-16-7-3-2-6-15(16)19-12-14(25)10-11-17(19)23(22)28-24;24-11-1-6-20-18(7-11)19(10-25-20)23-26-21-14-4-2-12(28(30)31)8-16(14)17-9-13(29(32)33)3-5-15(17)22(21)27-23/h1-16,36-37H,(H,38,39);1-10,12,28H,11,27H2,(H,29,32)(H,30,31);1-11,26H,(H,27,28)(H,29,30);2-12,26H,1H3,(H,27,28);1-10,25H,(H,26,27)/b35-14+;;;; |
| InChIKey | JBIVTYOCKXOWCT-VTADNEFGSA-N |
| XLogP | 35.62 |
| TPSA | 429.20 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2502.60 |
| LogP ≤ 5 | 35.62 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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