C127H106Cl6N18O24S9 — CID 158209490
4-chloro-2-(2-methoxyethenyl)-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine-2-carbaldehyde;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethanol;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl methanesulfonate;4-[2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl]morpholine;5H-cyclopenta[c]pyridine;5-oxido-1-phenylpyrrolo[3,2-c]pyridin-5-ium;1-phenylpyrrolo[3,2-c]pyridine;octakis(sulfur dioxide) (PubChem CID 158209490) has the molecular formula C127H106Cl6N18O24S9 and a molecular weight of 2769.67 g/mol. Its IUPAC name is 4-chloro-2-(2-methoxyethenyl)-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine-2-carbaldehyde;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethanol;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl methanesulfonate;4-[2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl]morpholine;5H-cyclopenta[c]pyridine;5-oxido-1-phenylpyrrolo[3,2-c]pyridin-5-ium;1-phenylpyrrolo[3,2-c]pyridine;octakis(sulfur dioxide).
| Compound Name | 4-chloro-2-(2-methoxyethenyl)-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine-2-carbaldehyde;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethanol;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl methanesulfonate;4-[2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl]morpholine;5H-cyclopenta[c]pyridine;5-oxido-1-phenylpyrrolo[3,2-c]pyridin-5-ium;1-phenylpyrrolo[3,2-c]pyridine;octakis(sulfur dioxide) |
|---|---|
| PubChem CID | 158209490 |
| Molecular Formula | C127H106Cl6N18O24S9 |
| Molecular Weight | 2769.67 g/mol |
| Exact Mass | 2764.32 |
| IUPAC Name | 4-chloro-2-(2-methoxyethenyl)-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine;4-chloro-1-phenylpyrrolo[3,2-c]pyridine-2-carbaldehyde;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethanol;2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl methanesulfonate;4-[2-(4-chloro-1-phenylpyrrolo[3,2-c]pyridin-2-yl)ethyl]morpholine;5H-cyclopenta[c]pyridine;5-oxido-1-phenylpyrrolo[3,2-c]pyridin-5-ium;1-phenylpyrrolo[3,2-c]pyridine;octakis(sulfur dioxide) |
| SMILES | C1=Cc2cnccc2C1.COC=Cc1cc2c(Cl)nccc2n1-c1ccccc1.CS(=O)(=O)OCCc1cc2c(Cl)nccc2n1-c1ccccc1.Clc1nccc2c1cc(CCN1CCOCC1)n2-c1ccccc1.Clc1nccc2c1ccn2-c1ccccc1.O=Cc1cc2c(Cl)nccc2n1-c1ccccc1.O=S=O.O=S=O.O=S=O.O=S=O.O=S=O.O=S=O.O=S=O.O=S=O.OCCc1cc2c(Cl)nccc2n1-c1ccccc1.[O-][n+]1ccc2c(ccn2-c2ccccc2)c1.c1ccc(-n2ccc3cnccc32)cc1 |
| InChI | InChI=1S/C19H20ClN3O.C16H15ClN2O3S.C16H13ClN2O.C15H13ClN2O.C14H9ClN2O.C13H9ClN2.C13H10N2O.C13H10N2.C8H7N.8O2S/c20-19-17-14-16(7-9-22-10-12-24-13-11-22)23(18(17)6-8-21-19)15-4-2-1-3-5-15;1-23(20,21)22-10-8-13-11-14-15(7-9-18-16(14)17)19(13)12-5-3-2-4-6-12;1-20-10-8-13-11-14-15(7-9-18-16(14)17)19(13)12-5-3-2-4-6-12;16-15-13-10-12(7-9-19)18(14(13)6-8-17-15)11-4-2-1-3-5-11;15-14-12-8-11(9-18)17(13(12)6-7-16-14)10-4-2-1-3-5-10;14-13-11-7-9-16(12(11)6-8-15-13)10-4-2-1-3-5-10;16-14-8-7-13-11(10-14)6-9-15(13)12-4-2-1-3-5-12;1-2-4-12(5-3-1)15-9-7-11-10-14-8-6-13(11)15;1-2-7-4-5-9-6-8(7)3-1;8*1-3-2/h1-6,8,14H,7,9-13H2;2-7,9,11H,8,10H2,1H3;2-11H,1H3;1-6,8,10,19H,7,9H2;1-9H;1-9H;1-10H;1-10H;1,3-6H,2H2;;;;;;;; |
| InChIKey | GBWYFVHWAPBPDI-UHFFFAOYSA-N |
| XLogP | 23.01 |
| TPSA | 544.99 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 184 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2769.67 |
| LogP ≤ 5 | 23.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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