C237H178Ir3LiN14O5S-2 — CID 163897988
lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;bis(1-phenylisoquinoline);4-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-1-ium-8-olate (PubChem CID 163897988) has the molecular formula C237H178Ir3LiN14O5S-2 and a molecular weight of 3917.78 g/mol. Its IUPAC name is lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;bis(1-phenylisoquinoline);4-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-1-ium-8-olate.
| Compound Name | lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;bis(1-phenylisoquinoline);4-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-1-ium-8-olate |
|---|---|
| PubChem CID | 163897988 |
| Molecular Formula | C237H178Ir3LiN14O5S-2 |
| Molecular Weight | 3917.78 g/mol |
| Exact Mass | 3917.29 |
| IUPAC Name | lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(4-phenylphenyl)carbazole;4-hydroxypent-3-en-2-one;bis(iridium);iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide;pentane-2,4-diol;bis(1-phenylisoquinoline);4-phenyl-2-phenylpyridine;2-phenylpyridine;quinolin-1-ium-8-olate |
| SMILES | CC(=O)C=C(C)O.CC(O)CC(C)O.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir].[Ir].[Li+].[O-]c1cccc2ccc[nH+]c12.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2ccc(-c3cccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)cc2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1 |
| InChI | InChI=1S/C66H48N2.C45H27NS.C39H26N4.C17H12N.2C15H10N.C11H8N.C10H10N2.C9H7NO.C5H12O2.C5H8O2.3Ir.Li/c1-6-16-49(17-7-1)53-26-37-60(38-27-53)67(61-39-28-54(29-40-61)50-18-8-2-9-19-50)62-41-30-56(31-42-62)57-34-45-64(46-35-57)68(63-43-32-55(33-44-63)51-20-10-3-11-21-51)66-47-36-59(52-22-12-4-13-23-52)48-65(66)58-24-14-5-15-25-58;1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-4-13-27(14-5-1)28-23-25-29(26-24-28)32-20-12-21-34-33-19-10-11-22-35(33)43(36(32)34)39-41-37(30-15-6-2-7-16-30)40-38(42-39)31-17-8-3-9-18-31;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-11-7-8-12(9-11)10-5-3-2-4-6-10;11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-4(6)3-5(2)7;;;;/h1-48H;1-27H;1-26H;1-9,11-13H;2*1-7,9-11H;1-6,8-9H;2-5,7-9H,1H3;1-6,11H;4-7H,3H2,1-2H3;3,6H,1-2H3;;;;/q;;;4*-1;-2;;;;;;+3;+1 |
| InChIKey | WUFBSANIHQCOED-UHFFFAOYSA-N |
| XLogP | 56.23 |
| TPSA | 235.97 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 261 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3917.78 |
| LogP ≤ 5 | 56.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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