C129H111Ir2N12O4- — CID 157156913
1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene (PubChem CID 157156913) has the molecular formula C129H111Ir2N12O4- and a molecular weight of 2277.82 g/mol. Its IUPAC name is 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene.
| Compound Name | 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene |
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| PubChem CID | 157156913 |
| Molecular Formula | C129H111Ir2N12O4- |
| Molecular Weight | 2277.82 g/mol |
| Exact Mass | 2277.81 |
| IUPAC Name | 1,10-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,11,13,15-hexaene;4,6-diphenyl-2-phenylquinoline;1-[2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;4-hydroxypent-3-en-2-one;bis(iridium);2-(2-methylidene-4H-chromen-4-id-3-yl)pyridine;6-methyl-19-oxa-3,6-diazapentacyclo[10.7.0.02,9.03,7.013,18]nonadeca-1(12),2(9),4,10,13,15,17-heptaene;2-phenylpyridine;2-propan-2-yl-2,3-diaza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),3,5,7,9,11,13,15-octaene |
| SMILES | C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1 |
| InChI | InChI=1S/C27H18N.C22H25N2.C18H16N3.C17H14N2O.C15H10NO.C14H12N2.C11H8N.C5H8O2.2Ir/c1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;;/h1-14,16-19H;5-13,15-16H,14H2,1-4H3;3-9,11H,10H2,1-2H3;2-9,15H,10H2,1H3;2-9H,1H2;1-8,10,14H,9H2;1-6,8-9H;3,6H,1-2H3;;/q-1;2*+1;;-1;;-1;;; |
| InChIKey | XNTGICFQXYMXQT-UHFFFAOYSA-N |
| XLogP | 28.76 |
| TPSA | 141.81 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 147 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2277.82 |
| LogP ≤ 5 | 28.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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