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

C37H39F3IrN7-3 — CID 57738226

About 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

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 (PubChem CID 57738226) has the molecular formula C37H39F3IrN7-3 and a molecular weight of 831.00 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 57738226
• Molecular Formula: C37H39F3IrN7-3
• Molecular Weight: 831.00 g/mol
• Exact Mass: 831.28
• IUPAC Name: 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
• SMILES: CC1=CC(=C([C-]=C1)N2[C-]=[N+](C(=C2C)C)C)C.CC1=CC(=C([C-]=C1)N2[C-]=[N+](C(=C2C)C)C)C.C1=CC=NC(=C1)C2=CC(=N[N-]2)C(F)(F)F.[Ir]
• InChI: InChI=1S/2C14H17N2.C9H5F3N3.Ir/c2*1-10-6-7-14(11(2)8-10)16-9-15(5)12(3)13(16)4;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2*6,8H,1-5H3;1-5H;/q3*-1
• InChIKey: QGPMQNKBGVFIOH-UHFFFAOYSA-N
• XLogP: —
• TPSA: 39.30 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 48
• Complexity: 1460

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	831.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=CC(=C([C-]=C1)N2[C-]=[N+](C(=C2C)C)C)C.CC1=CC(=C([C-]=C1)N2[C-]=[N+](C(=C2C)C)C)C.C1=CC=NC(=C1)C2=CC(=N[N-]2)C(F)(F)F.[Ir].

What is the InChIKey of 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?

The InChIKey is QGPMQNKBGVFIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H17N2.C9H5F3N3.Ir/c2*1-10-6-7-14(11(2)8-10)16-9-15(5)12(3)13(16)4;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2*6,8H,1-5H3;1-5H;/q3*-1;.

What are the key properties of 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?

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 has a molecular weight of 831.00 g/mol, XLogP of not available, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 57738226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).