C159H136Ir10N42S2-20 — CID 157316625
decakis(iridium);8-methanidyl-9-(2-methylphenyl)-7-phenyl-8H-purine;8-methanidyl-7-methyl-9-phenyl-8H-purine;8-methanidyl-9-methyl-7-phenyl-8H-purine;8-methanidyl-9-phenyl-7-phenyl-8H-purine;8-methanidyl-7-phenyl-9-propan-2-yl-8H-purine;8-methanidyl-9-phenyl-7-propan-2-yl-8H-purine;8-methanidyl-7-phenyl-9-pyridin-2-yl-8H-purine;8-methanidyl-9-phenyl-7-pyridin-4-yl-8H-purine;8-methanidyl-7-phenyl-9-thiophen-2-yl-8H-purine;8-methanidyl-9-phenyl-7-thiophen-2-yl-8H-purine (PubChem CID 157316625) has the molecular formula C159H136Ir10N42S2-20 and a molecular weight of 4621.43 g/mol. Its IUPAC name is decakis(iridium);8-methanidyl-9-(2-methylphenyl)-7-phenyl-8H-purine;8-methanidyl-7-methyl-9-phenyl-8H-purine;8-methanidyl-9-methyl-7-phenyl-8H-purine;8-methanidyl-9-phenyl-7-phenyl-8H-purine;8-methanidyl-7-phenyl-9-propan-2-yl-8H-purine;8-methanidyl-9-phenyl-7-propan-2-yl-8H-purine;8-methanidyl-7-phenyl-9-pyridin-2-yl-8H-purine;8-methanidyl-9-phenyl-7-pyridin-4-yl-8H-purine;8-methanidyl-7-phenyl-9-thiophen-2-yl-8H-purine;8-methanidyl-9-phenyl-7-thiophen-2-yl-8H-purine.
| Compound Name | decakis(iridium);8-methanidyl-9-(2-methylphenyl)-7-phenyl-8H-purine;8-methanidyl-7-methyl-9-phenyl-8H-purine;8-methanidyl-9-methyl-7-phenyl-8H-purine;8-methanidyl-9-phenyl-7-phenyl-8H-purine;8-methanidyl-7-phenyl-9-propan-2-yl-8H-purine;8-methanidyl-9-phenyl-7-propan-2-yl-8H-purine;8-methanidyl-7-phenyl-9-pyridin-2-yl-8H-purine;8-methanidyl-9-phenyl-7-pyridin-4-yl-8H-purine;8-methanidyl-7-phenyl-9-thiophen-2-yl-8H-purine;8-methanidyl-9-phenyl-7-thiophen-2-yl-8H-purine |
|---|---|
| PubChem CID | 157316625 |
| Molecular Formula | C159H136Ir10N42S2-20 |
| Molecular Weight | 4621.43 g/mol |
| Exact Mass | 4626.78 |
| IUPAC Name | decakis(iridium);8-methanidyl-9-(2-methylphenyl)-7-phenyl-8H-purine;8-methanidyl-7-methyl-9-phenyl-8H-purine;8-methanidyl-9-methyl-7-phenyl-8H-purine;8-methanidyl-9-phenyl-7-phenyl-8H-purine;8-methanidyl-7-phenyl-9-propan-2-yl-8H-purine;8-methanidyl-9-phenyl-7-propan-2-yl-8H-purine;8-methanidyl-7-phenyl-9-pyridin-2-yl-8H-purine;8-methanidyl-9-phenyl-7-pyridin-4-yl-8H-purine;8-methanidyl-7-phenyl-9-thiophen-2-yl-8H-purine;8-methanidyl-9-phenyl-7-thiophen-2-yl-8H-purine |
| SMILES | [CH2-]C1N(C)c2cncnc2N1c1[c-]cccc1.[CH2-]C1N(C)c2ncncc2N1c1[c-]cccc1.[CH2-]C1N(c2[c-]cccc2)c2cncnc2N1C(C)C.[CH2-]C1N(c2[c-]cccc2)c2cncnc2N1c1ccccc1.[CH2-]C1N(c2[c-]cccc2)c2cncnc2N1c1ccccc1C.[CH2-]C1N(c2[c-]cccc2)c2cncnc2N1c1ccccn1.[CH2-]C1N(c2[c-]cccc2)c2cncnc2N1c1cccs1.[CH2-]C1N(c2[c-]cccc2)c2ncncc2N1C(C)C.[CH2-]C1N(c2cccs2)c2cncnc2N1c1[c-]cccc1.[CH2-]C1N(c2ccncc2)c2cncnc2N1c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C19H16N4.C18H14N4.2C17H13N5.2C16H12N4S.2C15H16N4.2C13H12N4.10Ir/c1-14-8-6-7-11-17(14)23-15(2)22(16-9-4-3-5-10-16)18-12-20-13-21-19(18)23;1-14-21(15-8-4-2-5-9-15)17-12-19-13-20-18(17)22(14)16-10-6-3-7-11-16;1-13-21(14-7-3-2-4-8-14)15-11-18-12-20-17(15)22(13)16-9-5-6-10-19-16;1-13-21(15-7-9-18-10-8-15)16-11-19-12-20-17(16)22(13)14-5-3-2-4-6-14;1-12-19(13-6-3-2-4-7-13)16-14(10-17-11-18-16)20(12)15-8-5-9-21-15;1-12-19(13-6-3-2-4-7-13)14-10-17-11-18-16(14)20(12)15-8-5-9-21-15;1-11(2)18-12(3)19(13-7-5-4-6-8-13)14-9-16-10-17-15(14)18;1-11(2)18-12(3)19(13-7-5-4-6-8-13)15-14(18)9-16-10-17-15;1-10-16(2)13-12(8-14-9-15-13)17(10)11-6-4-3-5-7-11;1-10-16(2)12-8-14-9-15-13(12)17(10)11-6-4-3-5-7-11;;;;;;;;;;/h3-9,11-13,15H,2H2,1H3;2-8,10-14H,1H2;2-7,9-13H,1H2;2-5,7-13H,1H2;2*2-6,8-12H,1H2;2*4-7,9-12H,3H2,1-2H3;2*3-6,8-10H,1H2,2H3;;;;;;;;;;/q10*-2;;;;;;;;;; |
| InChIKey | OUAMSSCUSSQGDY-UHFFFAOYSA-N |
| XLogP | 31.21 |
| TPSA | 348.38 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 213 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4621.43 |
| LogP ≤ 5 | 31.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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