3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide

C139H107F20Ir4N33-20 — CID 162285536

About 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide

3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide (PubChem CID 162285536) has the molecular formula C139H107F20Ir4N33-20 and a molecular weight of 3388.44 g/mol. Its IUPAC name is 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

Molecular Properties

• Compound Name: 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• PubChem CID: 162285536
• Molecular Formula: C139H107F20Ir4N33-20
• Molecular Weight: 3388.44 g/mol
• Exact Mass: 3389.77
• IUPAC Name: 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
• SMILES: CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)ccc2)[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.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.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1n[n-]c(-c2nc(-c3[c-]cc(F)cc3F)cn2C)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C23H18F3N4.C15H9F5N4.2C14H10F2N4.C14H15N4.C13H9F2N5.4Ir/c3*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;1-7-12(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*1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18;1-7-16-12(19-18-7)13-17-11(6-20(13)2)9-4-3-8(14)5-10(9)15;;;;/h3*3-12,14-15H,1-2H3;3,5-6H,1-2H3;2*3,5-7H,1-2H3;3-9,11-12H,1-2H3;3,5-6H,1-2H3;;;;/q3*-3;3*-2;-3;-2
• InChIKey: HBLNZQRIDDAPFO-UHFFFAOYSA-N
• XLogP: 30.31
• TPSA: 243.97 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3388.44
LogP ≤ 5	30.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The IUPAC name of 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide (CID 162285536) is 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide.

What is the SMILES notation for 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The canonical SMILES for 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)ccc2)[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.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.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1n[n-]c(-c2nc(-c3[c-]cc(F)cc3F)cn2C)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

The InChIKey is HBLNZQRIDDAPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H18F3N4.C15H9F5N4.2C14H10F2N4.C14H15N4.C13H9F2N5.4Ir/c3*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;1-7-12(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*1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18;1-7-16-12(19-18-7)13-17-11(6-20(13)2)9-4-3-8(14)5-10(9)15;;;;/h3*3-12,14-15H,1-2H3;3,5-6H,1-2H3;2*3,5-7H,1-2H3;3-9,11-12H,1-2H3;3,5-6H,1-2H3;;;;/q3*-3;3*-2;-3;-2;;;;.

What are the key properties of 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide?

3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide has a molecular weight of 3388.44 g/mol, XLogP of 30.31, 16 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);tetrakis(iridium);tris(1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide);1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide is sourced from PubChem (CID 162285536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).