C101H86ClI2N21O9 — CID 161162287
2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-methylindazole-3-carbaldehyde;2-(5-iodo-1-methylindazol-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-methylindazol-3-yl]-1H-benzimidazol-4-ol;pyridin-1-ium;chloride (PubChem CID 161162287) has the molecular formula C101H86ClI2N21O9 and a molecular weight of 2027.20 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-methylindazole-3-carbaldehyde;2-(5-iodo-1-methylindazol-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-methylindazol-3-yl]-1H-benzimidazol-4-ol;pyridin-1-ium;chloride.
| Compound Name | 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-methylindazole-3-carbaldehyde;2-(5-iodo-1-methylindazol-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-methylindazol-3-yl]-1H-benzimidazol-4-ol;pyridin-1-ium;chloride |
|---|---|
| PubChem CID | 161162287 |
| Molecular Formula | C101H86ClI2N21O9 |
| Molecular Weight | 2027.20 g/mol |
| Exact Mass | 2025.47 |
| IUPAC Name | 2,3-diaminophenol;2-[5-(3-hydroxy-2-methylphenyl)-1H-indazol-3-yl]-1H-benzimidazol-4-ol;5-iodo-1-methylindazole-3-carbaldehyde;2-(5-iodo-1-methylindazol-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-methylindazol-3-yl]-1H-benzimidazol-4-ol;pyridin-1-ium;chloride |
| SMILES | COc1cccc(-c2ccc3[nH]nc(-c4nc5c(O)cccc5[nH]4)c3c2)c1C.COc1cccc(-c2ccc3c(c2)c(-c2nc4c(O)cccc4[nH]2)nn3C)c1C.Cc1c(O)cccc1-c1ccc2[nH]nc(-c3nc4c(O)cccc4[nH]3)c2c1.Cn1nc(-c2nc3c(O)cccc3[nH]2)c2cc(I)ccc21.Cn1nc(C=O)c2cc(I)ccc21.Nc1cccc(O)c1N.[Cl-].c1cc[nH+]cc1 |
| InChI | InChI=1S/C23H20N4O2.C22H18N4O2.C21H16N4O2.C15H11IN4O.C9H7IN2O.C6H8N2O.C5H5N.ClH/c1-13-15(6-4-9-20(13)29-3)14-10-11-18-16(12-14)21(26-27(18)2)23-24-17-7-5-8-19(28)22(17)25-23;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;1-20-11-6-5-8(16)7-9(11)13(19-20)15-17-10-3-2-4-12(21)14(10)18-15;1-12-9-3-2-6(10)4-7(9)8(5-13)11-12;7-4-2-1-3-5(9)6(4)8;1-2-4-6-5-3-1;/h4-12,28H,1-3H3,(H,24,25);3-11,27H,1-2H3,(H,23,24)(H,25,26);2-10,26-27H,1H3,(H,22,23)(H,24,25);2-7,21H,1H3,(H,17,18);2-5H,1H3;1-3,9H,7-8H2;1-5H;1H |
| InChIKey | ZBSFJKCBIPMZMM-UHFFFAOYSA-N |
| XLogP | 17.57 |
| TPSA | 448.63 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2027.20 |
| LogP ≤ 5 | 17.57 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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