iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C31H22F9IrN8-3 — CID 58567848

IUPACiridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(Cn2cccn2)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[CH2-][n+]1cccn1Cc1[c-]cc(C(F)(F)F)cc1.[Ir]
InChIInChI=1S/C12H10F3N2.C11H8F3N2.C8H4F3N4.Ir/c1-16-7-2-8-17(16)9-10-3-5-11(6-4-10)12(13,14)15;12-11(13,14)10-4-2-9(3-5-10)8-16-7-1-6-15-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-3,5-8H,1,9H2;1-2,4-7H,8H2;1-4H;/q3*-1;
InChIKeyMDIHTUPVLJTLDJ-UHFFFAOYSA-N
MW869.77 g/mol
LogP6.55
Rot. Bonds5

About iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58567848) has the molecular formula C31H22F9IrN8-3 and a molecular weight of 869.77 g/mol. Its IUPAC name is iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID58567848
Molecular FormulaC31H22F9IrN8-3
Molecular Weight869.77 g/mol
Exact Mass870.15
IUPAC Nameiridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(Cn2cccn2)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[CH2-][n+]1cccn1Cc1[c-]cc(C(F)(F)F)cc1.[Ir]
InChIInChI=1S/C12H10F3N2.C11H8F3N2.C8H4F3N4.Ir/c1-16-7-2-8-17(16)9-10-3-5-11(6-4-10)12(13,14)15;12-11(13,14)10-4-2-9(3-5-10)8-16-7-1-6-15-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-3,5-8H,1,9H2;1-2,4-7H,8H2;1-4H;/q3*-1;
InChIKeyMDIHTUPVLJTLDJ-UHFFFAOYSA-N
XLogP6.55
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.77
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine with MolForge

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Related Compounds

6-(4-Methyl-2-propan-2-ylpyrazol-3-yl)-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 147466448
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)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
3-[Difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 44555058
3-([1,2,4]Triazolo[1,5-a]pyridin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 53261807
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-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738106
bis(1-(2,4-difluorobenzene-6-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738112

Frequently Asked Questions

What is the IUPAC name of iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58567848) is iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1c[c-]c(Cn2cccn2)cc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[CH2-][n+]1cccn1Cc1[c-]cc(C(F)(F)F)cc1.[Ir].
What is the InChIKey of iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is MDIHTUPVLJTLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N2.C11H8F3N2.C8H4F3N4.Ir/c1-16-7-2-8-17(16)9-10-3-5-11(6-4-10)12(13,14)15;12-11(13,14)10-4-2-9(3-5-10)8-16-7-1-6-15-16;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-3,5-8H,1,9H2;1-2,4-7H,8H2;1-4H;/q3*-1;.
What are the key properties of iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 869.77 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methanidyl-1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazol-2-ium;1-[[4-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58567848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).