2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)

C137H101F27Ir4N30-20 — CID 162281191

About 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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 162281191) has the molecular formula C137H101F27Ir4N30-20 and a molecular weight of 3449.34 g/mol. Its IUPAC name is 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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: 162281191
• Molecular Formula: C137H101F27Ir4N30-20
• Molecular Weight: 3449.34 g/mol
• Exact Mass: 3450.70
• IUPAC Name: 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)
• SMILES: CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1[CH-]N(c2[c-]c(N3[CH-]N(C)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.CN1[CH-]N(c2[c-]c(N3[CH-]N(C)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.Cn1cc(-c2[c-]cc(F)cc2F)nc1-c1[c-]cc(F)cc1F.Cn1cc(-c2[c-]cc(F)nc2F)nc1-c1[c-]cc(F)nc1F.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C23H18F3N4.C16H8F4N2.C16H14F2N4.C15H9F5N4.2C15H14F3N4.C14H6F4N4.4Ir/c2*1-27-14-29(21-9-5-3-7-19(21)27)17-11-16(23(24,25)26)12-18(13-17)30-15-28(2)20-8-4-6-10-22(20)30;1-22-8-15(11-4-2-9(17)6-13(11)19)21-16(22)12-5-3-10(18)7-14(12)20;1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;2*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;1-22-6-9(7-2-4-10(15)20-12(7)17)19-14(22)8-3-5-11(16)21-13(8)18;;;;/h2*3-12,14-15H,1-2H3;2-3,6-8H,1H3;4,6-9H,1-3H3;3,5-6H,1-2H3;2*3-8,10-11H,1-2H3;4-6H,1H3;;;;/q2*-3;3*-2;2*-3;-2
• InChIKey: XGQTWBIZQTVSMQ-UHFFFAOYSA-N
• XLogP: 31.64
• TPSA: 202.88 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3449.34
LogP ≤ 5	31.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) (CID 162281191) is 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) is CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CN1[CH-]N(c2[c-]c(N3[CH-]N(C)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.CN1[CH-]N(c2[c-]c(N3[CH-]N(C)c4ccccc43)cc(C(F)(F)F)c2)c2ccccc21.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.Cn1cc(-c2[c-]cc(F)cc2F)nc1-c1[c-]cc(F)cc1F.Cn1cc(-c2[c-]cc(F)nc2F)nc1-c1[c-]cc(F)nc1F.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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 XGQTWBIZQTVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18F3N4.C16H8F4N2.C16H14F2N4.C15H9F5N4.2C15H14F3N4.C14H6F4N4.4Ir/c2*1-27-14-29(21-9-5-3-7-19(21)27)17-11-16(23(24,25)26)12-18(13-17)30-15-28(2)20-8-4-6-10-22(20)30;1-22-8-15(11-4-2-9(17)6-13(11)19)21-16(22)12-5-3-10(18)7-14(12)20;1-9(2)13-7-14(21-20-13)16-19-15(8-22(16)3)11-5-4-10(17)6-12(11)18;1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;2*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;1-22-6-9(7-2-4-10(15)20-12(7)17)19-14(22)8-3-5-11(16)21-13(8)18;;;;/h2*3-12,14-15H,1-2H3;2-3,6-8H,1H3;4,6-9H,1-3H3;3,5-6H,1-2H3;2*3-8,10-11H,1-2H3;4-6H,1H3;;;;/q2*-3;3*-2;2*-3;-2;;;;.

What are the key properties of 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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 3449.34 g/mol, XLogP of 31.64, 17 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;3-[2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-1-methylimidazol-4-yl]-2,6-difluoro-4H-pyridin-4-ide;tetrakis(iridium);bis(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);bis(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 162281191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).