1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)

C₁₁₉H₁₀₃F₂₄Ir₅N₂₇O₃-10 — CID 160783446

About 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)

1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) (PubChem CID 160783446) has the molecular formula C₁₁₉H₁₀₃F₂₄Ir₅N₂₇O₃-10 and a molecular weight of 3376.36 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole).

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)
• PubChem CID: 160783446
• Molecular Formula: C₁₁₉H₁₀₃F₂₄Ir₅N₂₇O₃-10
• Molecular Weight: 3376.36 g/mol
• Exact Mass: 3378.66
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C)c(C)n1C.Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C)c(C)n1C.Cc1ccc[c-]c1-c1nc(C)c(C)n1C.Cc1ccc[c-]c1-c1nc(C)c(C)n1C.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/C22H22F3N2O.2C14H14F3N2O.2C13H15N2.3C9H5F3N3.2C8H4F3N4.5Ir/c1-14(2)18-6-5-7-19(15(3)4)20(18)27-13-12-26-21(27)16-8-10-17(11-9-16)28-22(23,24)25;2*1-8-7-11(20-14(15,16)17)5-6-12(8)13-18-9(2)10(3)19(13)4;2*1-9-7-5-6-8-12(9)13-14-10(2)11(3)15(13)4;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;;;;;/h5-8,10-15H,1-4H3;2*5,7H,1-4H3;2*5-7H,1-4H3;3*1-5H;2*1-4H;;;;;/q10*-1
• InChIKey: ALZFENDSCIJLQM-UHFFFAOYSA-N
• XLogP: 28.91
• TPSA: 341.97 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3376.36
LogP ≤ 5	28.91
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 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) (CID 160783446) is 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole).

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C)c(C)n1C.Cc1cc(OC(F)(F)F)c[c-]c1-c1nc(C)c(C)n1C.Cc1ccc[c-]c1-c1nc(C)c(C)n1C.Cc1ccc[c-]c1-c1nc(C)c(C)n1C.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 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)?

The InChIKey is ALZFENDSCIJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N2O.2C14H14F3N2O.2C13H15N2.3C9H5F3N3.2C8H4F3N4.5Ir/c1-14(2)18-6-5-7-19(15(3)4)20(18)27-13-12-26-21(27)16-8-10-17(11-9-16)28-22(23,24)25;2*1-8-7-11(20-14(15,16)17)5-6-12(8)13-18-9(2)10(3)19(13)4;2*1-9-7-5-6-8-12(9)13-14-10(2)11(3)15(13)4;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;;;;;/h5-8,10-15H,1-4H3;2*5,7H,1-4H3;2*5-7H,1-4H3;3*1-5H;2*1-4H;;;;;/q10*-1;;;;;.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole)?

1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) has a molecular weight of 3376.36 g/mol, XLogP of 28.91, 16 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;pentakis(iridium);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);bis(1,4,5-trimethyl-2-(2-methylbenzene-6-id-1-yl)imidazole);bis(1,4,5-trimethyl-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole) is sourced from PubChem (CID 160783446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160783446 — identifiers, structure, computed properties (public domain)

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