2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine

C22H14F5IrN3O-2 — CID 59346199

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C12H8F2NO.C10H6F3N2.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;11-10(12,13)7-5-9(15-6-7)8-3-1-2-4-14-8;/h2,4-7H,1H3;1-6H;/q2*-1;
InChIKeyMMQFFJQBKAETKG-UHFFFAOYSA-N
MW623.58 g/mol
LogP5.56
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine (PubChem CID 59346199) has the molecular formula C22H14F5IrN3O-2 and a molecular weight of 623.58 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
PubChem CID59346199
Molecular FormulaC22H14F5IrN3O-2
Molecular Weight623.58 g/mol
Exact Mass624.07
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C12H8F2NO.C10H6F3N2.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;11-10(12,13)7-5-9(15-6-7)8-3-1-2-4-14-8;/h2,4-7H,1H3;1-6H;/q2*-1;
InChIKeyMMQFFJQBKAETKG-UHFFFAOYSA-N
XLogP5.56
TPSA49.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4,4'-Dimethoxy-2,2'-bipyridine]-[p-(trifluoromethyl)phenyl]-nickel bromide
CID 166449619
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-[2-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
CID 20807375
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine (CID 59346199) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine is COc1ccnc(-c2[c-]cc(F)cc2F)c1.FC(F)(F)c1c[n-]c(-c2ccccn2)c1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
The InChIKey is MMQFFJQBKAETKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C10H6F3N2.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;11-10(12,13)7-5-9(15-6-7)8-3-1-2-4-14-8;/h2,4-7H,1H3;1-6H;/q2*-1;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine?
2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine has a molecular weight of 623.58 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-[4-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine is sourced from PubChem (CID 59346199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).