2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C22H13F5IrN6-2 — CID 58068012

IUPAC2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir]
InChIInChI=1S/C13H7F2N2.C9H6F3N4.Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyWZKZCASEARZNLI-UHFFFAOYSA-N
MW648.59 g/mol
LogP5.51
Rot. Bonds2

About 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58068012) has the molecular formula C22H13F5IrN6-2 and a molecular weight of 648.59 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58068012
Molecular FormulaC22H13F5IrN6-2
Molecular Weight648.59 g/mol
Exact Mass649.08
IUPAC Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir]
InChIInChI=1S/C13H7F2N2.C9H6F3N4.Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyWZKZCASEARZNLI-UHFFFAOYSA-N
XLogP5.51
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.59
LogP ≤ 55.51
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

US10399985, Example 30
CID 118278101
US10399985, Example 19
CID 118278204
US10399985, Example 17
CID 118278237
2-Phenyl-5-pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2822979
12-Cyclopentyl-10-ethyl-5-pyridin-2-yl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 9945610
12-Cyclopentyl-10-ethyl-5-pyridin-4-yl-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
CID 10268586
9-cyclopentyl-5,6-dihydro-7-ethyl-3-(3-pyridyl)-9H-pyrazolo[3,4-c]-1,2,4-triazolo[4,3-alpha]pyridine
CID 15434926
3-(Pyrazolo[1,5-a]pyridin-5-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 68353946
5,8-Dimethyl-2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-[1,2,4]triazolo[1,5-a]pyrazine
CID 145958975
2-Methyl-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2822920
(S)-3-(2-chloro-3-(trifluoromethyl)phenyl)-5-methyl-8-(pyridin-2-yl)-5,6-dihydrobis([1,2,4]triazolo)[4,3-a:3',4'-c]pyrazine
CID 90455880
(5S)-3-[2-Chloro-3-(trifluoromethyl)phenyl]-8-(5-fluoropyridin-2-yl)-5-methyl-5,6-dihydrobis[1,2,4]triazolo[4,3-a:3',4'-c]pyrazine
CID 90456140

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58068012) is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[Ir].
What is the InChIKey of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is WZKZCASEARZNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N2.C9H6F3N4.Ir/c1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h4-7H,1H3;2-4H,1H3;/q2*-1;.
What are the key properties of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 648.59 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58068012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).