C171H131Ir2N7O2S2-4 — CID 158725607
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 158725607) has the molecular formula C171H131Ir2N7O2S2-4 and a molecular weight of 2786.68 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).
| Compound Name | 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) |
|---|---|
| PubChem CID | 158725607 |
| Molecular Formula | C171H131Ir2N7O2S2-4 |
| Molecular Weight | 2786.68 g/mol |
| Exact Mass | 2786.05 |
| IUPAC Name | 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) |
| SMILES | [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)cccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].[Ir].c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1 |
| InChI | InChI=1S/C45H29N3S.C42H26S.C35H30NO.C23H22NO.2C13H12N.2Ir/c1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-23-22-36-32(20-27(23)21-35(2,3)4)31-15-9-14-30-29-13-8-12-28(33(29)37-34(30)31)26-18-16-25(17-19-26)24-10-6-5-7-11-24;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;/h1-29H;1-26H;5-14,16-20,22H,21H2,1-4H3;5-9,11-12,14H,13H2,1-4H3;2*3-6,8-9H,1-2H3;;/q;;4*-1;;/i;;1D3,21D2;1D3,13D2;2*1D3,2D3;; |
| InChIKey | DNLVVOQELTUHPX-IDOHMRAXSA-N |
| XLogP | 47.11 |
| TPSA | 116.51 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 184 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2786.68 |
| LogP ≤ 5 | 47.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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