4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)

C123H98F23Ir4N33-20 — CID 162286307

About 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)

4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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 162286307) has the molecular formula C123H98F23Ir4N33-20 and a molecular weight of 3244.19 g/mol. Its IUPAC name is 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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: 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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: 162286307
• Molecular Formula: C123H98F23Ir4N33-20
• Molecular Weight: 3244.19 g/mol
• Exact Mass: 3245.69
• IUPAC Name: 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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.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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1cc(C)c2c(c1)Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c3[c-]cc(F)cc3F)cn1-2.Cc1n[n-]c(-c2nc(-c3[c-]cc(F)cc3F)cn2C)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C22H13F5N4.4C15H14F3N4.2C14H10F2N4.C13H9F2N5.4Ir/c1-10-5-11(2)19-12(6-10)7-15-18(29-30-20(15)22(25,26)27)21-28-17(9-31(19)21)14-4-3-13(23)8-16(14)24;4*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;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;;;;/h3,5-6,8-9H,7H2,1-2H3;4*3-8,10-11H,1-2H3;2*3,5-7H,1-2H3;3,5-6H,1-2H3;;;;/q-2;4*-3;3*-2
• InChIKey: JXSOGGBNYDXEDK-UHFFFAOYSA-N
• XLogP: 24.80
• TPSA: 243.97 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3244.19
LogP ≤ 5	24.80
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 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide) (CID 162286307) is 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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.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.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C(F)(F)F)c2)[CH-]1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1cc(-c2nc(-c3[c-]cc(F)cc3F)cn2C)[n-]n1.Cc1cc(C)c2c(c1)Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c3[c-]cc(F)cc3F)cn1-2.Cc1n[n-]c(-c2nc(-c3[c-]cc(F)cc3F)cn2C)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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 JXSOGGBNYDXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N4.4C15H14F3N4.2C14H10F2N4.C13H9F2N5.4Ir/c1-10-5-11(2)19-12(6-10)7-15-18(29-30-20(15)22(25,26)27)21-28-17(9-31(19)21)14-4-3-13(23)8-16(14)24;4*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;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;;;;/h3,5-6,8-9H,7H2,1-2H3;4*3-8,10-11H,1-2H3;2*3,5-7H,1-2H3;3,5-6H,1-2H3;;;;/q-2;4*-3;3*-2;;;;.

What are the key properties of 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)?

4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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 3244.19 g/mol, XLogP of 24.80, 15 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorobenzene-6-id-1-yl)-15,17-dimethyl-10-(trifluoromethyl)-2,5,9-triaza-8-azanidatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,7(11),9,13,15-heptaene;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);tetrakis(iridium);tetrakis(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 162286307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).