2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium

C22H13F8IrN4O- — CID 59656771

About 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium

2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (PubChem CID 59656771) has the molecular formula C22H13F8IrN4O- and a molecular weight of 693.57 g/mol. Its IUPAC name is 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.

Molecular Properties

• Compound Name: 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
• PubChem CID: 59656771
• Molecular Formula: C22H13F8IrN4O-
• Molecular Weight: 693.57 g/mol
• Exact Mass: 694.06
• IUPAC Name: 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
• SMILES: COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-][n+]1C(F)(F)F.[Ir]
• InChI: InChI=1S/C12H8F2NO.C10H5F6N3.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;11-9(12,13)8-5-7(6-3-1-2-4-17-6)18-19(8)10(14,15)16;/h2,4-7H,1H3;1-5H;/q-1
• InChIKey: GURYWGVSOPSKNW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 52.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?

The IUPAC name of 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (CID 59656771) is 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.

What is the SMILES notation for 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?

The canonical SMILES for 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-][n+]1C(F)(F)F.[Ir].

What is the InChIKey of 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?

The InChIKey is GURYWGVSOPSKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C10H5F6N3.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;11-9(12,13)8-5-7(6-3-1-2-4-17-6)18-19(8)10(14,15)16;/h2,4-7H,1H3;1-5H;/q-1;;.

What are the key properties of 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?

2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium has a molecular weight of 693.57 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-bis(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is sourced from PubChem (CID 59656771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).