2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium

C24H28IrN6-2 — CID 58814056

About 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium (PubChem CID 58814056) has the molecular formula C24H28IrN6-2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium
• PubChem CID: 58814056
• Molecular Formula: C24H28IrN6-2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 593.20
• IUPAC Name: 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium
• SMILES: CC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/2C12H14N3.Ir/c1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;/h2*4-8H,1-3H3;/q2*-1
• InChIKey: CADUBVNUGIPEBZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 70.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium?

The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium (CID 58814056) is 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium.

What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium?

The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium is CC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)(C)c1cc(-c2ccccn2)[n-]n1.[Ir].

What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium?

The InChIKey is CADUBVNUGIPEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N3.Ir/c1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;1-12(2,3)11-8-10(14-15-11)9-6-4-5-7-13-9;/h2*4-8H,1-3H3;/q2*-1;.

What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium?

2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium has a molecular weight of 592.75 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylpyrazol-1-id-5-yl)pyridine;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;iridium is sourced from PubChem (CID 58814056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).