About iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide
iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide (PubChem CID 58965562) has the molecular formula C24H20IrN7
and a molecular weight of 598.69 g/mol. Its IUPAC name is iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide.
Molecular Properties
| Compound Name | iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide |
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| PubChem CID | 58965562 |
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| Molecular Formula | C24H20IrN7 |
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| Molecular Weight | 598.69 g/mol |
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| Exact Mass | 599.14 |
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| IUPAC Name | iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide |
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| SMILES | Cn1ccnc1-c1[c-]c(-c2nccn2C)ccc1.[C-]#N.[Ir+3].[c-]1ccccc1-n1cccn1 |
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| InChI | InChI=1S/C14H13N4.C9H7N2.CN.Ir/c1-17-8-6-15-13(17)11-4-3-5-12(10-11)14-16-7-9-18(14)2;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2;/h3-9H,1-2H3;1-5,7-8H;;/q3*-1;+3 |
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| InChIKey | KOISCLYDXZPLNE-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 77.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.69 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide?
The IUPAC name of iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide (CID 58965562) is iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide.
What is the SMILES notation for iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide?
The canonical SMILES for iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide is Cn1ccnc1-c1[c-]c(-c2nccn2C)ccc1.[C-]#N.[Ir+3].[c-]1ccccc1-n1cccn1.
What is the InChIKey of iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide?
The InChIKey is KOISCLYDXZPLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4.C9H7N2.CN.Ir/c1-17-8-6-15-13(17)11-4-3-5-12(10-11)14-16-7-9-18(14)2;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2;/h3-9H,1-2H3;1-5,7-8H;;/q3*-1;+3.
What are the key properties of iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide?
iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide has a molecular weight of 598.69 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;1-phenylpyrazole;cyanide is sourced from PubChem (CID 58965562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).