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

C22H13F7IrN4O-2 — CID 20807382

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

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (PubChem CID 20807382) has the molecular formula C22H13F7IrN4O-2 and a molecular weight of 674.58 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.

Molecular Properties

• Compound Name: 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
• PubChem CID: 20807382
• Molecular Formula: C22H13F7IrN4O-2
• Molecular Weight: 674.58 g/mol
• Exact Mass: 675.06
• IUPAC Name: 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
• SMILES: COc1ccnc(-c2[c-]cc(F)cc2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir]
• InChI: InChI=1S/C12H9FNO.C10H4F6N3.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h2,4-8H,1H3;1-4H;/q2*-1
• InChIKey: TZBRPLFNENSTFD-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 62.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (CID 20807382) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.

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

The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is COc1ccnc(-c2[c-]cc(F)cc2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)c1C(F)(F)F.[Ir].

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

The InChIKey is TZBRPLFNENSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FNO.C10H4F6N3.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;11-9(12,13)6-7(5-3-1-2-4-17-5)18-19-8(6)10(14,15)16;/h2,4-8H,1H3;1-4H;/q2*-1;.

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

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium has a molecular weight of 674.58 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is sourced from PubChem (CID 20807382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).