2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide

C31H22F7IrN6-5 — CID 167413501

About 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide

2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (PubChem CID 167413501) has the molecular formula C31H22F7IrN6-5 and a molecular weight of 803.76 g/mol. Its IUPAC name is 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• PubChem CID: 167413501
• Molecular Formula: C31H22F7IrN6-5
• Molecular Weight: 803.76 g/mol
• Exact Mass: 804.15
• IUPAC Name: 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• SMILES: CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cn1cc(-c2[c-]cc(F)cc2F)nc1-c1[c-]cc(F)cc1F.[Ir]
• InChI: InChI=1S/C16H8F4N2.C15H14F3N4.Ir/c1-22-8-15(11-4-2-9(17)6-13(11)19)21-16(22)12-5-3-10(18)7-14(12)20;1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;/h2-3,6-8H,1H3;3-8,10-11H,1-2H3;/q-2;-3
• InChIKey: JTCLOMYMPBQANO-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 30.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.76
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The IUPAC name of 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide (CID 167413501) is 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

What is the SMILES notation for 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The canonical SMILES for 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cn1cc(-c2[c-]cc(F)cc2F)nc1-c1[c-]cc(F)cc1F.[Ir].

What is the InChIKey of 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The InChIKey is JTCLOMYMPBQANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N2.C15H14F3N4.Ir/c1-22-8-15(11-4-2-9(17)6-13(11)19)21-16(22)12-5-3-10(18)7-14(12)20;1-19-3-5-21(10-19)13-7-12(15(16,17)18)8-14(9-13)22-6-4-20(2)11-22;/h2-3,6-8H,1H3;3-8,10-11H,1-2H3;/q-2;-3;.

What are the key properties of 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide has a molecular weight of 803.76 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide is sourced from PubChem (CID 167413501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).