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

C₁₀₇H₉₀F₂₁Ir₅N₂₇O₃-10 — CID 158841006

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

Pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) (PubChem CID 158841006) has the molecular formula C₁₀₇H₉₀F₂₁Ir₅N₂₇O₃-10 and a molecular weight of 3162.13 g/mol. Its IUPAC name is pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole).

Molecular Properties

• Compound Name: Pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)
• PubChem CID: 158841006
• Molecular Formula: C₁₀₇H₉₀F₂₁Ir₅N₂₇O₃-10
• Molecular Weight: 3162.13 g/mol
• Exact Mass: 3164.56
• IUPAC Name: pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)
• SMILES: Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1C.Cc1cc[c-]c(-c2nc(C)c(C)n2C)c1.Cc1cc[c-]c(-c2nc(C)c(C)n2C)c1.Cc1n[n-]c(-c2ccccn2)n1.Cc1nc(-c2[c-]cc(OC(F)(F)F)cc2)n(C)c1C.Cc1nc(-c2[c-]cc(OC(F)(F)F)cc2)n(C)c1C.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.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C13H12F3N2O.2C13H15N2.C12H10F3N2O.3C9H5F3N3.C8H4F3N4.C8H7N4.5Ir/c2*1-8-9(2)18(3)12(17-8)10-4-6-11(7-5-10)19-13(14,15)16;2*1-9-6-5-7-12(8-9)13-14-10(2)11(3)15(13)4;1-8-7-9(18-12(13,14)15)3-4-10(8)11-16-5-6-17(11)2;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;;;;;/h2*4,6-7H,1-3H3;2*5-6,8H,1-4H3;3,5-7H,1-2H3;3*1-5H;1-4H;2-5H,1H3;;;;;/q10*-1
• InChIKey: AROCNIMVXGVLTJ-UHFFFAOYSA-N
• XLogP: 24.19
• TPSA: 341.97 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3162.13
LogP ≤ 5	24.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of Pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) (CID 158841006) is pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole).

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

The canonical SMILES for Pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) is Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1C.Cc1cc[c-]c(-c2nc(C)c(C)n2C)c1.Cc1cc[c-]c(-c2nc(C)c(C)n2C)c1.Cc1n[n-]c(-c2ccccn2)n1.Cc1nc(-c2[c-]cc(OC(F)(F)F)cc2)n(C)c1C.Cc1nc(-c2[c-]cc(OC(F)(F)F)cc2)n(C)c1C.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.[Ir].[Ir].[Ir].[Ir].[Ir].

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

The InChIKey is AROCNIMVXGVLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12F3N2O.2C13H15N2.C12H10F3N2O.3C9H5F3N3.C8H4F3N4.C8H7N4.5Ir/c2*1-8-9(2)18(3)12(17-8)10-4-6-11(7-5-10)19-13(14,15)16;2*1-9-6-5-7-12(8-9)13-14-10(2)11(3)15(13)4;1-8-7-9(18-12(13,14)15)3-4-10(8)11-16-5-6-17(11)2;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-6-10-8(12-11-6)7-4-2-3-5-9-7;;;;;/h2*4,6-7H,1-3H3;2*5-6,8H,1-4H3;3,5-7H,1-2H3;3*1-5H;1-4H;2-5H,1H3;;;;;/q10*-1;;;;;.

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

Pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) has a molecular weight of 3162.13 g/mol, XLogP of 24.19, 13 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for Pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-methyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1,4,5-trimethyl-2-(3-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) is sourced from PubChem (CID 158841006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158841006 — identifiers, structure, computed properties (public domain)

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