2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline

C41H39F3IrN7 — CID 159833531

About 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline

2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline (PubChem CID 159833531) has the molecular formula C41H39F3IrN7 and a molecular weight of 879.02 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline
• PubChem CID: 159833531
• Molecular Formula: C41H39F3IrN7
• Molecular Weight: 879.02 g/mol
• Exact Mass: 879.28
• IUPAC Name: 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline
• SMILES: CC(C)Cc1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C18H24N2.C15H10N.C8H5F3N4.Ir/c1-13(2)10-14-6-8-19-16(11-14)17-12-15(7-9-20-17)18(3,4)5;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h6-9,11-13H,10H2,1-5H3;1-7,9-11H;2-3H,1H3;/q;-1;-2;+3
• InChIKey: GKNCIRHHNKUIGQ-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 92.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	9.72
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-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline?

The IUPAC name of 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline (CID 159833531) is 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline.

What is the SMILES notation for 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline?

The canonical SMILES for 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline is CC(C)Cc1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Cc1cc(-c2cc(C(F)(F)F)n[n-]2)[n-]n1.[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline?

The InChIKey is GKNCIRHHNKUIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.C15H10N.C8H5F3N4.Ir/c1-13(2)10-14-6-8-19-16(11-14)17-12-15(7-9-20-17)18(3,4)5;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4-2-5(13-12-4)6-3-7(15-14-6)8(9,10)11;/h6-9,11-13H,10H2,1-5H3;1-7,9-11H;2-3H,1H3;/q;-1;-2;+3.

What are the key properties of 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline?

2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline has a molecular weight of 879.02 g/mol, XLogP of 9.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-pyridinyl)-4-(2-methylpropyl)pyridine;iridium(3+);3-methyl-5-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrazol-1-ide;1-phenylisoquinoline is sourced from PubChem (CID 159833531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).