C264H231IrN15O2-2 — CID 159223609
10-[3-butan-2-yl-5-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylacridine;10-[6-[6-[6-(9,9-dimethylacridin-10-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-9,9-dimethylacridine;10-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine;10-[3-(9,9-dimethylacridin-10-yl)-5-(3-triphenylen-2-ylphenyl)phenyl]-9,9-dimethylacridine;iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate (PubChem CID 159223609) has the molecular formula C264H231IrN15O2-2 and a molecular weight of 3838.07 g/mol. Its IUPAC name is 10-[3-butan-2-yl-5-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylacridine;10-[6-[6-[6-(9,9-dimethylacridin-10-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-9,9-dimethylacridine;10-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine;10-[3-(9,9-dimethylacridin-10-yl)-5-(3-triphenylen-2-ylphenyl)phenyl]-9,9-dimethylacridine;iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate.
| Compound Name | 10-[3-butan-2-yl-5-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylacridine;10-[6-[6-[6-(9,9-dimethylacridin-10-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-9,9-dimethylacridine;10-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine;10-[3-(9,9-dimethylacridin-10-yl)-5-(3-triphenylen-2-ylphenyl)phenyl]-9,9-dimethylacridine;iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate |
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| PubChem CID | 159223609 |
| Molecular Formula | C264H231IrN15O2-2 |
| Molecular Weight | 3838.07 g/mol |
| Exact Mass | 3835.81 |
| IUPAC Name | 10-[3-butan-2-yl-5-(9,9-dimethylacridin-10-yl)phenyl]-9,9-dimethylacridine;10-[6-[6-[6-(9,9-dimethylacridin-10-yl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-9,9-dimethylacridine;10-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-9,9-dimethylacridine;10-[3-(9,9-dimethylacridin-10-yl)-5-(3-triphenylen-2-ylphenyl)phenyl]-9,9-dimethylacridine;iridium;2-phenylpyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl 4-[3-(2-tert-butyl-9,9-dimethylacridin-10-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-2-ethylpentanoate |
| SMILES | CC1(C)c2ccccc2N(c2cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc(N3c4ccccc4C(C)(C)c4ccccc43)c2)c2ccccc21.CC1(C)c2ccccc2N(c2ccc3c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4c4ccccc4c3c2)c2ccccc21.CC1(C)c2ccccc2N(c2cccc(-c3cccc(-c4cccc(N5c6ccccc6C(C)(C)c6ccccc65)n4)n3)n2)c2ccccc21.CCC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3ccccc32)c1.CCC(CC(C)c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(C)c3cc(C(C)(C)C)ccc32)c1)C(=O)OCCc1cc[c-]c(-c2ccccn2)c1.[Ir].[c-]1ccccc1-c1ccccn1 |
| InChI | InChI=1S/C60H62N3O2.C60H46N2.C48H38N2.C45H37N5.C40H40N2.C11H8N.Ir/c1-10-42(57(64)65-33-31-41-20-19-21-43(35-41)52-25-17-18-32-61-52)34-40(2)44-36-46(62-53-26-14-11-22-48(53)59(6,7)49-23-12-15-27-54(49)62)39-47(37-44)63-55-28-16-13-24-50(55)60(8,9)51-38-45(58(3,4)5)29-30-56(51)63;1-59(2)51-24-9-13-28-55(51)61(56-29-14-10-25-52(56)59)43-35-42(36-44(38-43)62-57-30-15-11-26-53(57)60(3,4)54-27-12-16-31-58(54)62)40-19-17-18-39(34-40)41-32-33-49-47-22-6-5-20-45(47)46-21-7-8-23-48(46)50(49)37-41;1-47(2)39-17-7-11-21-43(39)49(44-22-12-8-18-40(44)47)31-25-27-35-36-28-26-32(30-38(36)34-16-6-5-15-33(34)37(35)29-31)50-45-23-13-9-19-41(45)48(3,4)42-20-10-14-24-46(42)50;1-44(2)30-16-5-9-24-38(30)49(39-25-10-6-17-31(39)44)42-28-14-22-36(47-42)34-20-13-21-35(46-34)37-23-15-29-43(48-37)50-40-26-11-7-18-32(40)45(3,4)33-19-8-12-27-41(33)50;1-7-27(2)28-24-29(41-35-20-12-8-16-31(35)39(3,4)32-17-9-13-21-36(32)41)26-30(25-28)42-37-22-14-10-18-33(37)40(5,6)34-19-11-15-23-38(34)42;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-20,22-30,32,35-40,42H,10,31,33-34H2,1-9H3;5-38H,1-4H3;5-30H,1-4H3;5-29H,1-4H3;8-27H,7H2,1-6H3;1-6,8-9H;/q-1;;;;;-1; |
| InChIKey | HWYUDQKOWVVLLT-UHFFFAOYSA-N |
| XLogP | 70.82 |
| TPSA | 123.15 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 282 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3838.07 |
| LogP ≤ 5 | 70.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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