About iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid
iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid (PubChem CID 91865614) has the molecular formula C28H23IrN4O2-
and a molecular weight of 639.74 g/mol. Its IUPAC name is iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid |
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| PubChem CID | 91865614 |
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| Molecular Formula | C28H23IrN4O2- |
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| Molecular Weight | 639.74 g/mol |
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| Exact Mass | 640.15 |
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| IUPAC Name | iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid |
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| SMILES | Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.O=C(O)c1ccccn1.[Ir] |
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| InChI | InChI=1S/C22H18N3.C6H5NO2.Ir/c1-16-8-12-18(13-9-16)21-23-24-22(19-14-10-17(2)11-15-19)25(21)20-6-4-3-5-7-20;8-6(9)5-3-1-2-4-7-5;/h3-14H,1-2H3;1-4H,(H,8,9);/q-1;; |
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| InChIKey | ATOKKPATXUTUFQ-UHFFFAOYSA-N |
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| XLogP | 5.80 |
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| TPSA | 80.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 639.74 |
| LogP ≤ 5 | 5.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
The IUPAC name of iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid (CID 91865614) is iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid is Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
The InChIKey is ATOKKPATXUTUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N3.C6H5NO2.Ir/c1-16-8-12-18(13-9-16)21-23-24-22(19-14-10-17(2)11-15-19)25(21)20-6-4-3-5-7-20;8-6(9)5-3-1-2-4-7-5;/h3-14H,1-2H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid?
iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid has a molecular weight of 639.74 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 91865614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).