C186H171Ir4N21O5-20 — CID 162064791
5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenylpyridine;5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]-2-phenylpyridine;tetrakis(iridium);2-methyl-8-[3-[4-[3-[4-[6-(6-phenyl-3-pyridinyl)hexyl]benzene-6-id-1-yl]-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]pyridine (PubChem CID 162064791) has the molecular formula C186H171Ir4N21O5-20 and a molecular weight of 3549.42 g/mol. Its IUPAC name is 5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenylpyridine;5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]-2-phenylpyridine;tetrakis(iridium);2-methyl-8-[3-[4-[3-[4-[6-(6-phenyl-3-pyridinyl)hexyl]benzene-6-id-1-yl]-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]pyridine.
| Compound Name | 5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenylpyridine;5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]-2-phenylpyridine;tetrakis(iridium);2-methyl-8-[3-[4-[3-[4-[6-(6-phenyl-3-pyridinyl)hexyl]benzene-6-id-1-yl]-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]pyridine |
|---|---|
| PubChem CID | 162064791 |
| Molecular Formula | C186H171Ir4N21O5-20 |
| Molecular Weight | 3549.42 g/mol |
| Exact Mass | 3550.24 |
| IUPAC Name | 5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenylpyridine;5-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]-2-phenylpyridine;tetrakis(iridium);2-methyl-8-[3-[4-[3-[4-[6-(6-phenyl-3-pyridinyl)hexyl]benzene-6-id-1-yl]-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]-3H-dibenzofuran-3-id-1-yl]hexyl]pyridine |
| SMILES | Cc1ccc2c(n1)oc1c(N3C=CN(CCCCN4C=CN(c5[c-]cc(CCCCCCc6ccc(-c7[c-]cccc7)nc6)cc5)[CH-]4)[CH-]3)[c-]ccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]ccc6c5oc5ccccc56)[CH-]4)[CH-]3)c3oc4ccccc4c23)cn1.[c-]1ccccc1-c1ccc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]ccc6c5oc5ccccc56)[CH-]4)[CH-]3)cc2)cn1.[c-]1ccccc1-c1ccc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)c3oc4ccccc4c23)cn1 |
| InChI | InChI=1S/C51H44N5O2.C45H43N6O.2C45H42N5O.4Ir/c1(4-15-38-25-27-44(52-35-38)39-16-6-3-7-17-39)2-5-18-40-26-28-46(51-49(40)43-20-9-11-24-48(43)58-51)56-34-32-54(37-56)30-13-12-29-53-31-33-55(36-53)45-22-14-21-42-41-19-8-10-23-47(41)57-50(42)45;1-35-18-24-41-40-16-11-17-43(44(40)52-45(41)47-35)51-31-29-49(34-51)27-10-9-26-48-28-30-50(33-48)39-22-19-36(20-23-39)12-5-2-3-6-13-37-21-25-42(46-32-37)38-14-7-4-8-15-38;1(5-15-36-23-25-41(46-33-36)37-16-7-3-8-17-37)2-6-18-38-24-26-42(45-44(38)40-21-11-12-22-43(40)51-45)50-32-30-48(35-50)28-14-13-27-47-29-31-49(34-47)39-19-9-4-10-20-39;1(2-5-14-37-23-26-42(46-33-37)38-15-6-3-7-16-38)4-13-36-21-24-39(25-22-36)49-31-29-47(34-49)27-10-11-28-48-30-32-50(35-48)43-19-12-18-41-40-17-8-9-20-44(40)51-45(41)43;;;;/h3,6-11,14,16,19-21,23-27,31-37H,1-2,4-5,12-13,15,18,29-30H2;4,7-8,11,14,16,18-22,24-25,28-34H,2-3,5-6,9-10,12-13,26-27H2,1H3;3-4,7-12,16,19,21-25,29-35H,1-2,5-6,13-15,18,27-28H2;3,6-9,12,15,17-18,20-24,26,29-35H,1-2,4-5,10-11,13-14,27-28H2;;;;/q4*-5;;;; |
| InChIKey | DZPRBKIWAMEKOU-UHFFFAOYSA-N |
| XLogP | 42.79 |
| TPSA | 181.99 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 216 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3549.42 |
| LogP ≤ 5 | 42.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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