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

C21H14F5IrN5-2 — CID 58067997

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir]
InChIInChI=1S/C12H8F2N.C9H6F3N4.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h2,4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyOTXUDOXEJZNTTI-UHFFFAOYSA-N
MW623.59 g/mol
LogP4.96
Rot. Bonds2

About 2-(2,4-difluorobenzene-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-difluorobenzene-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 58067997) has the molecular formula C21H14F5IrN5-2 and a molecular weight of 623.59 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-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-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58067997
Molecular FormulaC21H14F5IrN5-2
Molecular Weight623.59 g/mol
Exact Mass624.08
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir]
InChIInChI=1S/C12H8F2N.C9H6F3N4.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h2,4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyOTXUDOXEJZNTTI-UHFFFAOYSA-N
XLogP4.96
TPSA65.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

US10399985, Example 30
CID 118278101
US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 17
CID 118278237
2-[2-[3-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]imidazo[1,2-a]pyridin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 71153166
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine
CID 168269448
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
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-7-fluoro-5H-imidazo[2,1-a]isoindole
CID 69670870

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-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-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58067997) is 2-(2,4-difluorobenzene-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-difluorobenzene-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-difluorobenzene-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(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-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 OTXUDOXEJZNTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C9H6F3N4.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h2,4-7H,1H3;2-4H,1H3;/q2*-1;.
What are the key properties of 2-(2,4-difluorobenzene-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-difluorobenzene-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 623.59 g/mol, XLogP of 4.96, 2 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-methylpyridine;iridium;4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58067997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).