C176H120Ir5N10O4S3Si-8 — CID 161022384
4-dibenzofuran-3-yl-2-phenylpyridine;4-dibenzothiophen-3-yl-2-phenylpyridine;1-[3-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;3,5-dimethyl-1-phenyl-4-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)pyrazole;pentakis(iridium);1-phenyl-4-(4-phenylphenyl)pyrazole;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5,5-dioxide;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5-oxide (PubChem CID 161022384) has the molecular formula C176H120Ir5N10O4S3Si-8 and a molecular weight of 3524.33 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-2-phenylpyridine;4-dibenzothiophen-3-yl-2-phenylpyridine;1-[3-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;3,5-dimethyl-1-phenyl-4-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)pyrazole;pentakis(iridium);1-phenyl-4-(4-phenylphenyl)pyrazole;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5,5-dioxide;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5-oxide.
| Compound Name | 4-dibenzofuran-3-yl-2-phenylpyridine;4-dibenzothiophen-3-yl-2-phenylpyridine;1-[3-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;3,5-dimethyl-1-phenyl-4-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)pyrazole;pentakis(iridium);1-phenyl-4-(4-phenylphenyl)pyrazole;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5,5-dioxide;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5-oxide |
|---|---|
| PubChem CID | 161022384 |
| Molecular Formula | C176H120Ir5N10O4S3Si-8 |
| Molecular Weight | 3524.33 g/mol |
| Exact Mass | 3525.66 |
| IUPAC Name | 4-dibenzofuran-3-yl-2-phenylpyridine;4-dibenzothiophen-3-yl-2-phenylpyridine;1-[3-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;3,5-dimethyl-1-phenyl-4-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)pyrazole;pentakis(iridium);1-phenyl-4-(4-phenylphenyl)pyrazole;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5,5-dioxide;3-(2-phenyl-4-pyridinyl)dibenzothiophene 5-oxide |
| SMILES | Cc1cc(-c2ccccc2)cc(C)c1-c1cc[c-]c(N2[CH-]N(C)c3ccccc32)c1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2c(c1)[Si]1(c3ccccc3-c3ccccc31)c1ccccc1-2.O=S1(=O)c2ccccc2-c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc21.O=S1c2ccccc2-c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccc3c(c2)oc2ccccc23)ccn1.[c-]1ccccc1-c1cc(-c2ccc3c(c2)sc2ccccc23)ccn1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1 |
| InChI | InChI=1S/C35H25N2Si.C28H24N2.C23H14NO2S.C23H14NOS.C23H14NO.C23H14NS.C21H15N2.5Ir/c1-23-35(24(2)37(36-23)26-12-4-3-5-13-26)25-20-21-30-29-16-8-11-19-33(29)38(34(30)22-25)31-17-9-6-14-27(31)28-15-7-10-18-32(28)38;1-20-16-24(22-10-5-4-6-11-22)17-21(2)28(20)23-12-9-13-25(18-23)30-19-29(3)26-14-7-8-15-27(26)30;25-27(26)22-9-5-4-8-19(22)20-11-10-17(15-23(20)27)18-12-13-24-21(14-18)16-6-2-1-3-7-16;25-26-22-9-5-4-8-19(22)20-11-10-17(15-23(20)26)18-12-13-24-21(14-18)16-6-2-1-3-7-16;2*1-2-6-16(7-3-1)21-14-18(12-13-24-21)17-10-11-20-19-8-4-5-9-22(19)25-23(20)15-17;1-3-7-17(8-4-1)18-11-13-19(14-12-18)20-15-22-23(16-20)21-9-5-2-6-10-21;;;;;/h3-12,14-22H,1-2H3;4-12,14-19H,1-3H3;1-6,8-15H;1-6,8-15H;2*1-6,8-15H;1-9,11-16H;;;;;/q-1;-2;5*-1;;;;; |
| InChIKey | XTWFOCXVCJGUGW-UHFFFAOYSA-N |
| XLogP | 40.52 |
| TPSA | 158.03 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 199 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3524.33 |
| LogP ≤ 5 | 40.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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