C198H132Ir4N14O4S2-4 — CID 160503082
7-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-N,N-diphenylphenoxazin-3-amine;3-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-7-thiophen-2-ylphenoxazine;tetrakis(iridium);10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine;10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-N,3-N,7-N,7-N-tetrakis(4-methylphenyl)phenoxazine-3,7-diamine (PubChem CID 160503082) has the molecular formula C198H132Ir4N14O4S2-4 and a molecular weight of 3604.33 g/mol. Its IUPAC name is 7-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-N,N-diphenylphenoxazin-3-amine;3-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-7-thiophen-2-ylphenoxazine;tetrakis(iridium);10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine;10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-N,3-N,7-N,7-N-tetrakis(4-methylphenyl)phenoxazine-3,7-diamine.
| Compound Name | 7-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-N,N-diphenylphenoxazin-3-amine;3-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-7-thiophen-2-ylphenoxazine;tetrakis(iridium);10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine;10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-N,3-N,7-N,7-N-tetrakis(4-methylphenyl)phenoxazine-3,7-diamine |
|---|---|
| PubChem CID | 160503082 |
| Molecular Formula | C198H132Ir4N14O4S2-4 |
| Molecular Weight | 3604.33 g/mol |
| Exact Mass | 3604.85 |
| IUPAC Name | 7-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-N,N-diphenylphenoxazin-3-amine;3-carbazol-9-yl-10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-7-thiophen-2-ylphenoxazine;tetrakis(iridium);10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine;10-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-3-N,3-N,7-N,7-N-tetrakis(4-methylphenyl)phenoxazine-3,7-diamine |
| SMILES | Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)Oc2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2N3c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(N2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3Oc3cc(-c4cccs4)ccc32)cc1-c1nccc2ccccc12.[c-]1ccc(N2c3ccc(-c4cccs4)cc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1nccc2ccccc12.[c-]1ccc(N2c3ccc(N(c4ccccc4)c4ccccc4)cc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1nccc2ccccc12 |
| InChI | InChI=1S/C55H43N4O.C51H33N4O.C49H30N3OS.C43H26N3OS.4Ir/c1-37-12-20-43(21-13-37)57(44-22-14-38(2)15-23-44)48-28-30-51-53(35-48)60-54-36-49(58(45-24-16-39(3)17-25-45)46-26-18-40(4)19-27-46)29-31-52(54)59(51)47-10-7-9-42(34-47)55-50-11-6-5-8-41(50)32-33-56-55;1-3-16-37(17-4-1)53(38-18-5-2-6-19-38)40-26-28-47-49(33-40)56-50-34-41(54-45-24-11-9-22-43(45)44-23-10-12-25-46(44)54)27-29-48(50)55(47)39-20-13-15-36(32-39)51-42-21-8-7-14-35(42)30-31-52-51;1-2-12-37(13-3-1)51-42-17-7-6-16-40(42)41-29-33(19-22-43(41)51)34-20-23-44-46(30-34)53-47-31-35(48-18-9-27-54-48)21-24-45(47)52(44)38-14-8-11-36(28-38)49-39-15-5-4-10-32(39)25-26-50-49;1-2-12-33-28(9-1)22-23-44-43(33)30-10-7-11-31(25-30)46-38-20-18-29(42-17-8-24-48-42)26-40(38)47-41-27-32(19-21-39(41)46)45-36-15-5-3-13-34(36)35-14-4-6-16-37(35)45;;;;/h5-8,10-36H,1-4H3;1-14,16-34H;1-10,12-31H;1-9,11-27H;;;;/q4*-1;;;; |
| InChIKey | MIFLXIGDDSUUTN-UHFFFAOYSA-N |
| XLogP | 55.16 |
| TPSA | 125.95 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 222 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3604.33 |
| LogP ≤ 5 | 55.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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