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

C21H14F4IrN4-2 — CID 20807285

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)cc2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C12H9FN.C9H5F3N3.Ir/c1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2,4-8H,1H3;1-5H;/q2*-1;
InChIKeyQROCQFLNSXWDIS-UHFFFAOYSA-N
MW590.58 g/mol
LogP5.11
Rot. Bonds2

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

2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807285) has the molecular formula C21H14F4IrN4-2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID20807285
Molecular FormulaC21H14F4IrN4-2
Molecular Weight590.58 g/mol
Exact Mass591.08
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)cc2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C12H9FN.C9H5F3N3.Ir/c1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2,4-8H,1H3;1-5H;/q2*-1;
InChIKeyQROCQFLNSXWDIS-UHFFFAOYSA-N
XLogP5.11
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807285) is 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1ccnc(-c2[c-]cc(F)cc2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is QROCQFLNSXWDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN.C9H5F3N3.Ir/c1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2,4-8H,1H3;1-5H;/q2*-1;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 590.58 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).