azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol

C23H24F2IrN2O3-2 — CID 162294331

About azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol

azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol (PubChem CID 162294331) has the molecular formula C23H24F2IrN2O3-2 and a molecular weight of 606.67 g/mol. Its IUPAC name is azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol.

Molecular Properties

• Compound Name: azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol
• PubChem CID: 162294331
• Molecular Formula: C23H24F2IrN2O3-2
• Molecular Weight: 606.67 g/mol
• Exact Mass: 607.14
• IUPAC Name: azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol
• SMILES: COc1ccc(C(O)C=C(C)O)cc1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[NH2-]
• InChI: InChI=1S/C12H8F2N.C11H14O3.Ir.H2N/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-8(12)7-11(13)9-3-5-10(14-2)6-4-9;;/h2,4-7H,1H3;3-7,11-13H,1-2H3;;1H2/q-1;;;-1
• InChIKey: CKKRCGBNVSHALU-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 96.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol?

The IUPAC name of azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol (CID 162294331) is azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol.

What is the SMILES notation for azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol?

The canonical SMILES for azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol is COc1ccc(C(O)C=C(C)O)cc1.Cc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].[NH2-].

What is the InChIKey of azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol?

The InChIKey is CKKRCGBNVSHALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C11H14O3.Ir.H2N/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-8(12)7-11(13)9-3-5-10(14-2)6-4-9;;/h2,4-7H,1H3;3-7,11-13H,1-2H3;;1H2/q-1;;;-1.

What are the key properties of azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol?

azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol has a molecular weight of 606.67 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol is sourced from PubChem (CID 162294331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).