6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium

C17H9IrN6O2- — CID 58621564

About 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium

6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium (PubChem CID 58621564) has the molecular formula C17H9IrN6O2- and a molecular weight of 521.52 g/mol. Its IUPAC name is 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium.

Molecular Properties

• Compound Name: 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium
• PubChem CID: 58621564
• Molecular Formula: C17H9IrN6O2-
• Molecular Weight: 521.52 g/mol
• Exact Mass: 522.04
• IUPAC Name: 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium
• SMILES: [C-]#[N+]c1c[c-]n(-c2cccc(C(C#N)c3cccc(C(=O)O)n3)n2)n1.[Ir]
• InChI: InChI=1S/C17H9N6O2.Ir/c1-19-15-8-9-23(22-15)16-7-3-5-13(21-16)11(10-18)12-4-2-6-14(20-12)17(24)25;/h2-8,11H,(H,24,25);/q-1
• InChIKey: AFVXLCQZTXCQDA-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 109.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium?

The IUPAC name of 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium (CID 58621564) is 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium.

What is the SMILES notation for 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium?

The canonical SMILES for 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium is [C-]#[N+]c1c[c-]n(-c2cccc(C(C#N)c3cccc(C(=O)O)n3)n2)n1.[Ir].

What is the InChIKey of 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium?

The InChIKey is AFVXLCQZTXCQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N6O2.Ir/c1-19-15-8-9-23(22-15)16-7-3-5-13(21-16)11(10-18)12-4-2-6-14(20-12)17(24)25;/h2-8,11H,(H,24,25);/q-1;.

What are the key properties of 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium?

6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium has a molecular weight of 521.52 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyano-[6-(3-isocyano-5H-pyrazol-5-id-1-yl)-2-pyridinyl]methyl]pyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 58621564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).