About 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide
2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide (PubChem CID 58965533) has the molecular formula C26H24IrN7
and a molecular weight of 626.74 g/mol. Its IUPAC name is 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide.
Molecular Properties
| Compound Name | 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide |
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| PubChem CID | 58965533 |
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| Molecular Formula | C26H24IrN7 |
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| Molecular Weight | 626.74 g/mol |
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| Exact Mass | 627.17 |
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| IUPAC Name | 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide |
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| SMILES | Cc1cc(C)c(-c2nccn2C)[c-]c1-c1nccn1C.[C-]#N.[Ir+3].[c-]1ccccc1-n1cccn1 |
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| InChI | InChI=1S/C16H17N4.C9H7N2.CN.Ir/c1-11-9-12(2)14(16-18-6-8-20(16)4)10-13(11)15-17-5-7-19(15)3;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2;/h5-9H,1-4H3;1-5,7-8H;;/q3*-1;+3 |
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| InChIKey | NRXCISFJJDGJIY-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 626.74 |
| LogP ≤ 5 | 4.67 |
| 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 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide?
The IUPAC name of 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide (CID 58965533) is 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide.
What is the SMILES notation for 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide?
The canonical SMILES for 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide is Cc1cc(C)c(-c2nccn2C)[c-]c1-c1nccn1C.[C-]#N.[Ir+3].[c-]1ccccc1-n1cccn1.
What is the InChIKey of 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide?
The InChIKey is NRXCISFJJDGJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N4.C9H7N2.CN.Ir/c1-11-9-12(2)14(16-18-6-8-20(16)4)10-13(11)15-17-5-7-19(15)3;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2;/h5-9H,1-4H3;1-5,7-8H;;/q3*-1;+3.
What are the key properties of 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide?
2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide has a molecular weight of 626.74 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dimethyl-5-(1-methylimidazol-2-yl)benzene-6-id-1-yl]-1-methylimidazole;iridium(3+);1-phenylpyrazole;cyanide is sourced from PubChem (CID 58965533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).