C166H111IrLiN7OS3- — CID 159584494
lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine;iridium;4-methyl-5-phenyl-2-phenylpyridine;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;2-phenylpyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 159584494) has the molecular formula C166H111IrLiN7OS3- and a molecular weight of 2515.12 g/mol. Its IUPAC name is lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine;iridium;4-methyl-5-phenyl-2-phenylpyridine;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;2-phenylpyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene.
| Compound Name | lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine;iridium;4-methyl-5-phenyl-2-phenylpyridine;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;2-phenylpyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene |
|---|---|
| PubChem CID | 159584494 |
| Molecular Formula | C166H111IrLiN7OS3- |
| Molecular Weight | 2515.12 g/mol |
| Exact Mass | 2513.78 |
| IUPAC Name | lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine;iridium;4-methyl-5-phenyl-2-phenylpyridine;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;2-phenylpyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene |
| SMILES | Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[CH3-].[Ir].[Li+].[c-]1ccccc1-c1ccccn1.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4c(-c6ccccc6)cccc45)c3)n2)cc1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1 |
| InChI | InChI=1S/C45H27NS.C42H26S.C39H25N3S.C18H14N.C11H8N.C10H8NO.CH3.Ir.Li/c1-3-11-30-25-32(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;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-4-13-26(14-5-1)31-21-11-23-33-34-24-12-22-32(36(34)43-35(31)33)29-19-10-20-30(25-29)39-41-37(27-15-6-2-7-16-27)40-38(42-39)28-17-8-3-9-18-28;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;;/h1-27H;1-26H;1-25H;2-10,12-13H,1H3;1-6,8-9H;1-6H,7H2;1H3;;/q;;;2*-1;+1;-1;;+1 |
| InChIKey | NNZCPCWUUOYNQD-UHFFFAOYSA-N |
| XLogP | 42.15 |
| TPSA | 90.45 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 179 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2515.12 |
| LogP ≤ 5 | 42.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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