2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine

C21H16F2IrN4O-2 — CID 20807298

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C12H8F2NO.C9H8N3.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2,4-7H,1H3;2-6H,1H3;/q2*-1;
InChIKeyWLARXBOYPXJPQR-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.24
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine (PubChem CID 20807298) has the molecular formula C21H16F2IrN4O-2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine
PubChem CID20807298
Molecular FormulaC21H16F2IrN4O-2
Molecular Weight570.60 g/mol
Exact Mass571.09
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C12H8F2NO.C9H8N3.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2,4-7H,1H3;2-6H,1H3;/q2*-1;
InChIKeyWLARXBOYPXJPQR-UHFFFAOYSA-N
XLogP4.24
TPSA62.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.24
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;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;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807381
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
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807388
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]pyridine
CID 57797067

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine (CID 20807298) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine is COc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine?
The InChIKey is WLARXBOYPXJPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C9H8N3.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-7-6-9(12-11-7)8-4-2-3-5-10-8;/h2,4-7H,1H3;2-6H,1H3;/q2*-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine?
2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine has a molecular weight of 570.60 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-methylpyrazol-2-id-3-yl)pyridine is sourced from PubChem (CID 20807298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).