C222H156Ir3N7OS-3 — CID 159708760
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;tris(iridium);tris(2-phenylpyridine);4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene (PubChem CID 159708760) has the molecular formula C222H156Ir3N7OS-3 and a molecular weight of 3546.46 g/mol. Its IUPAC name is 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;tris(iridium);tris(2-phenylpyridine);4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene.
| Compound Name | 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;tris(iridium);tris(2-phenylpyridine);4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene |
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| PubChem CID | 159708760 |
| Molecular Formula | C222H156Ir3N7OS-3 |
| Molecular Weight | 3546.46 g/mol |
| Exact Mass | 3546.10 |
| IUPAC Name | 2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;tris(iridium);tris(2-phenylpyridine);4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene |
| SMILES | CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.O=C(c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1 |
| InChI | InChI=1S/C54H44N2.C51H30O.C42H32N2.C42H26S.3C11H8N.3Ir/c1-53(2)49-21-13-11-19-45(49)47-33-31-43(35-51(47)53)55(39-15-7-5-8-16-39)41-27-23-37(24-28-41)38-25-29-42(30-26-38)56(40-17-9-6-10-18-40)44-32-34-48-46-20-12-14-22-50(46)54(3,4)52(48)36-44;52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;1-41(2)33-11-7-5-9-29(33)31-19-15-27(23-35(31)41)37-21-17-25-13-14-26-18-22-38(44-40(26)39(25)43-37)28-16-20-32-30-10-6-8-12-34(30)42(3,4)36(32)24-28;1-2-16-35-33(14-1)34-15-3-4-17-36(34)40-26-30(22-23-37(35)40)28-11-7-10-27(24-28)29-12-8-13-31(25-29)32-19-9-20-39-38-18-5-6-21-41(38)43-42(32)39;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;/h5-36H,1-4H3;1-30H;5-24H,1-4H3;1-26H;3*1-6,8-9H;;;/q;;;;3*-1;;; |
| InChIKey | KJRPSLPCYAIKKY-UHFFFAOYSA-N |
| XLogP | 57.39 |
| TPSA | 88.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 234 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3546.46 |
| LogP ≤ 5 | 57.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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