2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C37H23F6IrN6 — CID 58855105

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c(-c2ccccn2)c(F)c1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C14H8F3N4.C12H9FN.C11H6F2N.Ir/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-8H;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3
InChIKeyCRJBUTKXIVHEFS-UHFFFAOYSA-N
MW857.84 g/mol
LogP9.00
Rot. Bonds4

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58855105) has the molecular formula C37H23F6IrN6 and a molecular weight of 857.84 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58855105
Molecular FormulaC37H23F6IrN6
Molecular Weight857.84 g/mol
Exact Mass858.15
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1c[c-]c(-c2ccccn2)c(F)c1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C14H8F3N4.C12H9FN.C11H6F2N.Ir/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-8H;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3
InChIKeyCRJBUTKXIVHEFS-UHFFFAOYSA-N
XLogP9.00
TPSA78.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.84
LogP ≤ 59.00
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

Bis(dimethyl(phenyl)phosphanium);osmium(2+);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);hydrate
CID 168338208
Copper(1+);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(triphenylphosphanium)
CID 168349202
7-[4-[5-Methyl-3,4-bis([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrazol-1-yl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 139236297
2-(4-Fluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807152
2-Phenylpyridine;platinum(2+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807167
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807219
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 20807289
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807302
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807355
2-[5-(2-Methylpyridin-4-yl)pyridin-2-yl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 56969814
Bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;osmium(1+)
CID 57539629
Iridium;4-methyl-2-phenylpyridine;3-pyrazol-1-yl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 57596570

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58855105) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-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)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1c[c-]c(-c2ccccn2)c(F)c1.FC(F)(F)c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is CRJBUTKXIVHEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N4.C12H9FN.C11H6F2N.Ir/c15-14(16,17)10-6-4-9(5-7-10)12-19-13(21-20-12)11-3-1-2-8-18-11;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-8H;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 857.84 g/mol, XLogP of 9.00, 4 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)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+);2-[5-[4-(trifluoromethyl)phenyl]-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58855105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).