C116H122ClI2N21O12Si3 — CID 159191845
2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride (PubChem CID 159191845) has the molecular formula C116H122ClI2N21O12Si3 and a molecular weight of 2375.91 g/mol. Its IUPAC name is 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride.
| Compound Name | 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride |
|---|---|
| PubChem CID | 159191845 |
| Molecular Formula | C116H122ClI2N21O12Si3 |
| Molecular Weight | 2375.91 g/mol |
| Exact Mass | 2373.67 |
| IUPAC Name | 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde;2-[5-iodo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;2-[5-(3-methoxy-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-1H-benzimidazol-4-ol;pyridine;hydrochloride |
| SMILES | COc1cccc(-c2ccc3[nH]nc(-c4nc5c(O)cccc5[nH]4)c3c2)c1C.COc1cccc(-c2ccc3c(c2)c(-c2nc4c(O)cccc4[nH]2)nn3COCC[Si](C)(C)C)c1C.C[Si](C)(C)CCOCn1nc(-c2nc3c(O)cccc3[nH]2)c2cc(I)ccc21.C[Si](C)(C)CCOCn1nc(C=O)c2cc(I)ccc21.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(O)cccc4[nH]3)c2c1.Cl.Nc1cccc(O)c1N.c1ccncc1 |
| InChI | InChI=1S/C28H32N4O3Si.C22H18N4O2.C21H16N4O2.C20H23IN4O2Si.C14H19IN2O2Si.C6H8N2O.C5H5N.ClH/c1-18-20(8-6-11-25(18)34-2)19-12-13-23-21(16-19)26(31-32(23)17-35-14-15-36(3,4)5)28-29-22-9-7-10-24(33)27(22)30-28;1-12-14(5-3-8-19(12)28-2)13-9-10-16-15(11-13)20(26-25-16)22-23-17-6-4-7-18(27)21(17)24-22;1-11-13(4-2-6-17(11)26)12-8-9-15-14(10-12)19(25-24-15)21-22-16-5-3-7-18(27)20(16)23-21;1-28(2,3)10-9-27-12-25-16-8-7-13(21)11-14(16)18(24-25)20-22-15-5-4-6-17(26)19(15)23-20;1-20(2,3)7-6-19-10-17-14-5-4-11(15)8-12(14)13(9-18)16-17;7-4-2-1-3-5(9)6(4)8;1-2-4-6-5-3-1;/h6-13,16,33H,14-15,17H2,1-5H3,(H,29,30);3-11,27H,1-2H3,(H,23,24)(H,25,26);2-10,26-27H,1H3,(H,22,23)(H,24,25);4-8,11,26H,9-10,12H2,1-3H3,(H,22,23);4-5,8-9H,6-7,10H2,1-3H3;1-3,9H,7-8H2;1-5H;1H |
| InChIKey | ZOGTZKMFXUDHPM-UHFFFAOYSA-N |
| XLogP | 26.90 |
| TPSA | 475.07 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2375.91 |
| LogP ≤ 5 | 26.90 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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