C161H111Ir4N15O3S-8 — CID 158719967
tetrakis(iridium);2-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]-4,6-diphenylpyrimidine;tris(3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole);2-[2-(2H-naphthalen-2-id-1-yl)-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;3-phenyl-1,2-benzothiazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine;2-(6-pyridin-4-yl-2H-naphthalen-2-id-1-yl)pyridine (PubChem CID 158719967) has the molecular formula C161H111Ir4N15O3S-8 and a molecular weight of 3104.70 g/mol. Its IUPAC name is tetrakis(iridium);2-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]-4,6-diphenylpyrimidine;tris(3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole);2-[2-(2H-naphthalen-2-id-1-yl)-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;3-phenyl-1,2-benzothiazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine;2-(6-pyridin-4-yl-2H-naphthalen-2-id-1-yl)pyridine.
| Compound Name | tetrakis(iridium);2-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]-4,6-diphenylpyrimidine;tris(3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole);2-[2-(2H-naphthalen-2-id-1-yl)-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;3-phenyl-1,2-benzothiazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine;2-(6-pyridin-4-yl-2H-naphthalen-2-id-1-yl)pyridine |
|---|---|
| PubChem CID | 158719967 |
| Molecular Formula | C161H111Ir4N15O3S-8 |
| Molecular Weight | 3104.70 g/mol |
| Exact Mass | 3105.73 |
| IUPAC Name | tetrakis(iridium);2-[3-(1-methylimidazol-2-yl)benzene-4-id-1-yl]-4,6-diphenylpyrimidine;tris(3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole);2-[2-(2H-naphthalen-2-id-1-yl)-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;3-phenyl-1,2-benzothiazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine;2-(6-pyridin-4-yl-2H-naphthalen-2-id-1-yl)pyridine |
| SMILES | CC(C)c1ccnc(-c2[c-]ccc3cc(C(C)C)ccc23)c1.Cn1ccnc1-c1[c-]ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2cc(-c3ccncc3)ccc2c1-c1ccccn1.[c-]1ccc2ccccc2c1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccn1.[c-]1ccc2ccccc2c1-c1noc2ccccc12.[c-]1ccc2ccccc2c1-c1noc2ccccc12.[c-]1ccc2ccccc2c1-c1noc2ccccc12.[c-]1ccccc1-c1nsc2ccccc12 |
| InChI | InChI=1S/C30H19N4.C26H19N4.C21H22N.C20H13N2.3C17H10NO.C13H8NS.4Ir/c1-3-11-22(12-4-1)28-32-29(23-13-5-2-6-14-23)34-30(33-28)24-18-19-31-27(20-24)26-17-9-15-21-10-7-8-16-25(21)26;1-30-16-15-27-26(30)22-14-8-13-21(17-22)25-28-23(19-9-4-2-5-10-19)18-24(29-25)20-11-6-3-7-12-20;1-14(2)16-8-9-19-18(12-16)6-5-7-20(19)21-13-17(15(3)4)10-11-22-21;1-2-11-22-20(6-1)19-5-3-4-17-14-16(7-8-18(17)19)15-9-12-21-13-10-15;3*1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;;;;/h1-16,18-20H;2-13,15-18H,1H3;5-6,8-15H,1-4H3;1-4,6-14H;3*1-9,11H;1-6,8-9H;;;;/q8*-1;;;; |
| InChIKey | ZSRBSDSUSFGYRH-UHFFFAOYSA-N |
| XLogP | 40.38 |
| TPSA | 224.81 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 184 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3104.70 |
| LogP ≤ 5 | 40.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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