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

C21H14F4IrN4O-2 — CID 20807381

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C12H9FNO.C9H5F3N3.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;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;
InChIKeyAZCFYDGWZWIOGW-UHFFFAOYSA-N
MW606.58 g/mol
LogP4.81
Rot. Bonds3

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

2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807381) has the molecular formula C21H14F4IrN4O-2 and a molecular weight of 606.58 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID20807381
Molecular FormulaC21H14F4IrN4O-2
Molecular Weight606.58 g/mol
Exact Mass607.07
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C12H9FNO.C9H5F3N3.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;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;
InChIKeyAZCFYDGWZWIOGW-UHFFFAOYSA-N
XLogP4.81
TPSA62.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Iridium;4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807359
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807361
2-[4,5-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807364
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807368
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl(trifluoromethylsulfonyl)azanide
CID 20807369
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807370
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807371
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807372
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807378
2-(4-Fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 20807379
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807382
2-[2,4-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807384

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807381) is 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is COc1ccnc(-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-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is AZCFYDGWZWIOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FNO.C9H5F3N3.Ir/c1-15-11-6-7-14-12(8-11)9-2-4-10(13)5-3-9;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-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 606.58 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).