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

C133H131F20Ir4N33-20 — CID 162281190

About 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) (PubChem CID 162281190) has the molecular formula C133H131F20Ir4N33-20 and a molecular weight of 3340.57 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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)
• PubChem CID: 162281190
• Molecular Formula: C133H131F20Ir4N33-20
• Molecular Weight: 3340.57 g/mol
• Exact Mass: 3341.96
• 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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)
• SMILES: CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.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/4C19H22F3N4.C16H14F2N4.2C14H10F2N4.C13H9F2N5.4Ir/c4*1-14(2)23-5-7-25(12-23)17-9-16(19(20,21)22)10-18(11-17)26-8-6-24(13-26)15(3)4;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;2*1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;1-7-16-12(19-18-7)13-17-11(6-20(13)2)9-4-3-8(14)5-10(9)15;;;;/h4*5-10,12-15H,1-4H3;4,6-9H,1-3H3;2*3,5-7H,1-2H3;3,5-6H,1-2H3;;;;/q4*-3;4*-2
• InChIKey: XWQVGVLLBCRTNK-UHFFFAOYSA-N
• XLogP: 29.16
• TPSA: 243.97 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3340.57
LogP ≤ 5	29.16
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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) (CID 162281190) is 3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) is CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)N1C=CN(c2[c-]c(N3C=CN(C(C)C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.CC(C)c1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)?

The InChIKey is XWQVGVLLBCRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H22F3N4.C16H14F2N4.2C14H10F2N4.C13H9F2N5.4Ir/c4*1-14(2)23-5-7-25(12-23)17-9-16(19(20,21)22)10-18(11-17)26-8-6-24(13-26)15(3)4;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;2*1-8-5-12(19-18-8)14-17-13(7-20(14)2)10-4-3-9(15)6-11(10)16;1-7-16-12(19-18-7)13-17-11(6-20(13)2)9-4-3-8(14)5-10(9)15;;;;/h4*5-10,12-15H,1-4H3;4,6-9H,1-3H3;2*3,5-7H,1-2H3;3,5-6H,1-2H3;;;;/q4*-3;4*-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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) has a molecular weight of 3340.57 g/mol, XLogP of 29.16, 25 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;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) is sourced from PubChem (CID 162281190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).