pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C103H67F36Ir5N27O4-10 — CID 158611238

About pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 158611238) has the molecular formula C103H67F36Ir5N27O4-10 and a molecular weight of 3391.87 g/mol. Its IUPAC name is pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

• Compound Name: pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• PubChem CID: 158611238
• Molecular Formula: C103H67F36Ir5N27O4-10
• Molecular Weight: 3391.87 g/mol
• Exact Mass: 3394.35
• IUPAC Name: pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• SMILES: Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C(F)(F)F)cn1C.Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C(F)(F)F)cn1C.Cc1ccc[c-]c1-c1nc(C(F)(F)F)cn1C.Cn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.Cn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C13H9F6N2O.C12H10F3N2.2C11H8F3N2O.3C9H5F3N3.2C8H4F3N4.5Ir/c2*1-7-5-8(22-13(17,18)19)3-4-9(7)11-20-10(6-21(11)2)12(14,15)16;1-8-5-3-4-6-9(8)11-16-10(7-17(11)2)12(13,14)15;2*1-16-7-6-15-10(16)8-2-4-9(5-3-8)17-11(12,13)14;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*3,5-6H,1-2H3;3-5,7H,1-2H3;2*2,4-7H,1H3;3*1-5H;2*1-4H;;;;;/q10*-1
• InChIKey: DQPGNKUVSLYSLJ-UHFFFAOYSA-N
• XLogP: 26.39
• TPSA: 351.20 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3391.87
LogP ≤ 5	26.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The IUPAC name of pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 158611238) is pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

What is the SMILES notation for pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The canonical SMILES for pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C(F)(F)F)cn1C.Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C(F)(F)F)cn1C.Cc1ccc[c-]c1-c1nc(C(F)(F)F)cn1C.Cn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.Cn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The InChIKey is DQPGNKUVSLYSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9F6N2O.C12H10F3N2.2C11H8F3N2O.3C9H5F3N3.2C8H4F3N4.5Ir/c2*1-7-5-8(22-13(17,18)19)3-4-9(7)11-20-10(6-21(11)2)12(14,15)16;1-8-5-3-4-6-9(8)11-16-10(7-17(11)2)12(13,14)15;2*1-16-7-6-15-10(16)8-2-4-9(5-3-8)17-11(12,13)14;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*3,5-6H,1-2H3;3-5,7H,1-2H3;2*2,4-7H,1H3;3*1-5H;2*1-4H;;;;;/q10*-1;;;;;.

What are the key properties of pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 3391.87 g/mol, XLogP of 26.39, 14 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 158611238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).