C122H110BBr4ClILiN6O19 — CID 158345642
lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride (PubChem CID 158345642) has the molecular formula C122H110BBr4ClILiN6O19 and a molecular weight of 2463.97 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride.
| Compound Name | lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride |
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| PubChem CID | 158345642 |
| Molecular Formula | C122H110BBr4ClILiN6O19 |
| Molecular Weight | 2463.97 g/mol |
| Exact Mass | 2458.35 |
| IUPAC Name | lithium;[3-(aminomethyl)phenyl]boronic acid;(4-bromo-1-phenylindol-6-yl)methanol;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-[3-(aminomethyl)phenyl]-1-phenylindole-6-carboxylate;[2-(2-ethoxy-2-oxoethyl)phenyl] 4-bromo-1-phenylindole-6-carboxylate;ethyl 2-(2-hydroxyphenyl)acetate;iodobenzene;methyl 7-bromo-3H-indene-5-carboxylate;methyl 4-bromo-1-phenylindole-6-carboxylate;hydroxide;hydrochloride |
| SMILES | CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OC(=O)c1cc(-c2cccc(CN)c2)c2ccn(-c3ccccc3)c2c1.CCOC(=O)Cc1ccccc1OC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(-c3ccccc3)c2c1.Cl.Ic1ccccc1.NCc1cccc(B(O)O)c1.OCc1cc(Br)c2ccn(-c3ccccc3)c2c1.[Li+].[OH-] |
| InChI | InChI=1S/C32H28N2O4.C25H20BrNO4.C16H12BrNO2.C15H12BrNO.C11H9BrO2.C10H12O3.C7H10BNO2.C6H5I.ClH.Li.H2O/c1-2-37-31(35)20-24-10-6-7-14-30(24)38-32(36)25-18-28(23-11-8-9-22(17-23)21-33)27-15-16-34(29(27)19-25)26-12-4-3-5-13-26;1-2-30-24(28)16-17-8-6-7-11-23(17)31-25(29)18-14-21(26)20-12-13-27(22(20)15-18)19-9-4-3-5-10-19;1-20-16(19)11-9-14(17)13-7-8-18(15(13)10-11)12-5-3-2-4-6-12;16-14-8-11(10-18)9-15-13(14)6-7-17(15)12-4-2-1-3-5-12;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;7-6-4-2-1-3-5-6;;;/h3-19H,2,20-21,33H2,1H3;3-15H,2,16H2,1H3;2-10H,1H3;1-9,18H,10H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1-5H;1H;;1H2/q;;;;;;;;;+1;/p-1 |
| InChIKey | LXESHEAOAMUXDC-UHFFFAOYSA-M |
| XLogP | 22.53 |
| TPSA | 366.78 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2463.97 |
| LogP ≤ 5 | 22.53 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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