C129H89Br2N22O4+ — CID 160807545
2-amino-1-[5-amino-2-(1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-ium-1-yl]ethanone;2-amino-1-[3-(5-amino-1H-phenanthro[9,10-d]imidazol-2-yl)indol-1-yl]ethanone;2-(5,7-dibromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(1-hydroxy-2-phenylindol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline (PubChem CID 160807545) has the molecular formula C129H89Br2N22O4+ and a molecular weight of 2171.09 g/mol. Its IUPAC name is 2-amino-1-[5-amino-2-(1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-ium-1-yl]ethanone;2-amino-1-[3-(5-amino-1H-phenanthro[9,10-d]imidazol-2-yl)indol-1-yl]ethanone;2-(5,7-dibromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(1-hydroxy-2-phenylindol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline.
| Compound Name | 2-amino-1-[5-amino-2-(1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-ium-1-yl]ethanone;2-amino-1-[3-(5-amino-1H-phenanthro[9,10-d]imidazol-2-yl)indol-1-yl]ethanone;2-(5,7-dibromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(1-hydroxy-2-phenylindol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline |
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| PubChem CID | 160807545 |
| Molecular Formula | C129H89Br2N22O4+ |
| Molecular Weight | 2171.09 g/mol |
| Exact Mass | 2167.58 |
| IUPAC Name | 2-amino-1-[5-amino-2-(1H-indol-3-yl)phenanthro[9,10-d]imidazol-3-ium-1-yl]ethanone;2-amino-1-[3-(5-amino-1H-phenanthro[9,10-d]imidazol-2-yl)indol-1-yl]ethanone;2-(5,7-dibromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(1-hydroxy-2-phenylindol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline;2-(5-phenylmethoxy-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline |
| SMILES | Brc1cc(Br)c2[nH]cc(C3=Nc4c(c5cccnc5c5ncccc45)C3)c2c1.NCC(=O)n1c(-c2c[nH]c3ccccc23)[nH+]c2c3cc(N)ccc3c3ccccc3c21.NCC(=O)n1cc(-c2nc3c4cc(N)ccc4c4ccccc4c3[nH]2)c2ccccc21.On1c(-c2ccccc2)c(C2=Nc3c(c4cccnc4c4ncccc34)C2)c2ccccc21.c1ccc(COc2ccc3[nH]cc(C4=Nc5c(c6cccnc6c6ncccc56)C4)c3c2)cc1 |
| InChI | InChI=1S/C29H20N4O.C28H18N4O.2C25H19N5O.C22H12Br2N4/c1-2-6-18(7-3-1)17-34-19-10-11-25-22(14-19)24(16-32-25)26-15-23-20-8-4-12-30-28(20)29-21(27(23)33-26)9-5-13-31-29;33-32-23-13-5-4-10-19(23)24(28(32)17-8-2-1-3-9-17)22-16-21-18-11-6-14-29-26(18)27-20(25(21)31-22)12-7-15-30-27;26-12-22(31)30-24-18-7-2-1-5-15(18)16-10-9-14(27)11-19(16)23(24)29-25(30)20-13-28-21-8-4-3-6-17(20)21;26-12-22(31)30-13-20(17-6-3-4-8-21(17)30)25-28-23-18-7-2-1-5-15(18)16-10-9-14(27)11-19(16)24(23)29-25;23-11-7-14-16(10-27-20(14)17(24)8-11)18-9-15-12-3-1-5-25-21(12)22-13(19(15)28-18)4-2-6-26-22/h1-14,16,32H,15,17H2;1-15,33H,16H2;1-11,13,28H,12,26-27H2;1-11,13H,12,26-27H2,(H,28,29);1-8,10,27H,9H2/p+1 |
| InChIKey | HYRHLXPLTXKSBB-UHFFFAOYSA-O |
| XLogP | 28.07 |
| TPSA | 387.08 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2171.09 |
| LogP ≤ 5 | 28.07 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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