iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C21H11F7IrN4-2 — CID 20807277

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

iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807277) has the molecular formula C21H11F7IrN4-2 and a molecular weight of 644.55 g/mol. Its IUPAC name is iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 20807277
• Molecular Formula: C21H11F7IrN4-2
• Molecular Weight: 644.55 g/mol
• Exact Mass: 645.05
• IUPAC Name: iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: Cc1ccnc(-c2[c-]c(F)c(F)c(F)c2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
• InChI: InChI=1S/C12H6F4N.C9H5F3N3.Ir/c1-6-2-3-17-9(4-6)7-5-8(13)11(15)12(16)10(7)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-4H,1H3;1-5H;/q2*-1
• InChIKey: WCPXSZGHXFZMPS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 52.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	5.53
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807277) is iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1ccnc(-c2[c-]c(F)c(F)c(F)c2F)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].

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

The InChIKey is WCPXSZGHXFZMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4N.C9H5F3N3.Ir/c1-6-2-3-17-9(4-6)7-5-8(13)11(15)12(16)10(7)14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-4H,1H3;1-5H;/q2*-1;.

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

iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 644.55 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-methyl-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).