bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide

C48H29F14Ir2N14-4 — CID 153425440

IUPACbis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
SMILESCN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cccc(-c3[c-]nc(C(F)(F)F)nc3)n2)[n-]n1.FC(F)(F)c1cnc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)nc1.[Ir+3].[Ir]
InChIInChI=1S/C14H6F6N5.C14H5F6N5.2C10H9FN2.2Ir/c15-13(16,17)7-5-21-12(22-6-7)9-3-1-2-8(23-9)10-4-11(25-24-10)14(18,19)20;15-13(16,17)11-4-10(24-25-11)9-3-1-2-8(23-9)7-5-21-12(22-6-7)14(18,19)20;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h1-6H;1-5H;2*2-4,6-8H,1H3;;/q-1;3*-2;;+3
InChIKeyYQUPHXYSLUJSDV-UHFFFAOYSA-N
MW1452.26 g/mol
LogP10.92
Rot. Bonds6

About bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide

bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide (PubChem CID 153425440) has the molecular formula C48H29F14Ir2N14-4 and a molecular weight of 1452.26 g/mol. Its IUPAC name is bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide.

Molecular Properties

Compound Namebis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
PubChem CID153425440
Molecular FormulaC48H29F14Ir2N14-4
Molecular Weight1452.26 g/mol
Exact Mass1453.18
IUPAC Namebis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide
SMILESCN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cccc(-c3[c-]nc(C(F)(F)F)nc3)n2)[n-]n1.FC(F)(F)c1cnc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)nc1.[Ir+3].[Ir]
InChIInChI=1S/C14H6F6N5.C14H5F6N5.2C10H9FN2.2Ir/c15-13(16,17)7-5-21-12(22-6-7)9-3-1-2-8(23-9)10-4-11(25-24-10)14(18,19)20;15-13(16,17)11-4-10(24-25-11)9-3-1-2-8(23-9)7-5-21-12(22-6-7)14(18,19)20;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h1-6H;1-5H;2*2-4,6-8H,1H3;;/q-1;3*-2;;+3
InChIKeyYQUPHXYSLUJSDV-UHFFFAOYSA-N
XLogP10.92
TPSA144.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.26
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide 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

Platinum(2+);bis(3-pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridine)
CID 155809276
Platinum(II) bis[3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine]
CID 142576013
Bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate
CID 139142845
Dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139160035
Tetrakis(dimethyl(phenyl)phosphanium);bis(osmium(2+));bis(2-pyridin-2-ylpyridine);3-(trifluoromethyl)-5-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene;3-(trifluoromethyl)-5-[5-(trifluoromethyl)-2,4-diaza-1-azanidacyclopenta-2,4-dien-3-yl]-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 168338209
Platinum(2+);3-(1-propan-2-ylimidazol-2-yl)-5-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine
CID 168346600
Iridium;4-methyl-2-phenylpyridine;3-pyrazol-1-yl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 57596570
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 57668487
bis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738161
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738187
bis(1-(2,4-dimethylbenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738226
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738245

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?
The IUPAC name of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide (CID 153425440) is bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide.
What is the SMILES notation for bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?
The canonical SMILES for bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide is CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1cc(-c2cccc(-c3[c-]nc(C(F)(F)F)nc3)n2)[n-]n1.FC(F)(F)c1cnc(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)nc1.[Ir+3].[Ir].
What is the InChIKey of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?
The InChIKey is YQUPHXYSLUJSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6N5.C14H5F6N5.2C10H9FN2.2Ir/c15-13(16,17)7-5-21-12(22-6-7)9-3-1-2-8(23-9)10-4-11(25-24-10)14(18,19)20;15-13(16,17)11-4-10(24-25-11)9-3-1-2-8(23-9)7-5-21-12(22-6-7)14(18,19)20;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h1-6H;1-5H;2*2-4,6-8H,1H3;;/q-1;3*-2;;+3.
What are the key properties of bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide?
bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide has a molecular weight of 1452.26 g/mol, XLogP of 10.92, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-2-ide);iridium;iridium(3+);5-(trifluoromethyl)-2-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]pyrimidine;2-(trifluoromethyl)-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-4H-pyrimidin-4-ide is sourced from PubChem (CID 153425440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).