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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C32H23F9IrN7-3 — CID 58567824

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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(Cn2cccn2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-][n+]1cccn1Cc1[c-]cc(C(F)(F)F)cc1.[Ir]
InChIInChI=1S/C12H10F3N2.C11H8F3N2.C9H5F3N3.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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-3,5-8H,1,9H2;1-2,4-7H,8H2;1-5H;/q3*-1;
InChIKeyNFJMDLHOHVOZDG-UHFFFAOYSA-N
MW868.78 g/mol
LogP7.15
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-[3-(trifluoromethyl)pyrazol-1-id-5-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567824) has the molecular formula C32H23F9IrN7-3 and a molecular weight of 868.78 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-[3-(trifluoromethyl)pyrazol-1-id-5-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID58567824
Molecular FormulaC32H23F9IrN7-3
Molecular Weight868.78 g/mol
Exact Mass869.15
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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESFC(F)(F)c1c[c-]c(Cn2cccn2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[CH2-][n+]1cccn1Cc1[c-]cc(C(F)(F)F)cc1.[Ir]
InChIInChI=1S/C12H10F3N2.C11H8F3N2.C9H5F3N3.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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-3,5-8H,1,9H2;1-2,4-7H,8H2;1-5H;/q3*-1;
InChIKeyNFJMDLHOHVOZDG-UHFFFAOYSA-N
XLogP7.15
TPSA66.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.78
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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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-[3-(trifluoromethyl)pyrazol-1-id-5-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567824) 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-[3-(trifluoromethyl)pyrazol-1-id-5-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-[3-(trifluoromethyl)pyrazol-1-id-5-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is FC(F)(F)c1c[c-]c(Cn2cccn2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is NFJMDLHOHVOZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N2.C11H8F3N2.C9H5F3N3.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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-3,5-8H,1,9H2;1-2,4-7H,8H2;1-5H;/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-[3-(trifluoromethyl)pyrazol-1-id-5-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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 868.78 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).