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

C20H12F5IrN5O-2 — CID 20807378

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C12H8F2NO.C8H4F3N4.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1H3;1-4H;/q2*-1;
InChIKeyYHEUSHGUVOWLMB-UHFFFAOYSA-N
MW625.56 g/mol
LogP4.35
Rot. Bonds3

About 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

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 (PubChem CID 20807378) has the molecular formula C20H12F5IrN5O-2 and a molecular weight of 625.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID20807378
Molecular FormulaC20H12F5IrN5O-2
Molecular Weight625.56 g/mol
Exact Mass626.06
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C12H8F2NO.C8H4F3N4.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1H3;1-4H;/q2*-1;
InChIKeyYHEUSHGUVOWLMB-UHFFFAOYSA-N
XLogP4.35
TPSA74.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-8-(4-methoxypyridin-2-yl)-5-methyl-3-(2-methyl-3-(trifluoromethyl)phenyl)-5,6-dihydrobis([1,2,4]triazolo)[4,3-a:3',4'-c]pyrazine
CID 117615162
N-benzyl-3-(4-methoxy-2-pyridinyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 134805291
N'-[3-(4-methoxy-2-pyridinyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 134811040
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-(2,4-Difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
CID 20807375
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].
What is the InChIKey of 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?
The InChIKey is YHEUSHGUVOWLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C8H4F3N4.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2,4-7H,1H3;1-4H;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 625.56 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 20807378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).