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

C102H66F36Ir5N28O2-10 — CID 158626461

IUPACpentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc[c-]c(-c2nc(C(F)(F)F)cn2C)c1.Cc1cc[c-]c(-c2nc(C(F)(F)F)cn2C)c1.Cc1ccc[c-]c1-c1nc(C(F)(F)F)cn1C.Cn1cc(C(F)(F)F)nc1-c1[c-]cc(OC(F)(F)F)cc1.Cn1cc(C(F)(F)F)nc1-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)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C12H7F6N2O.3C12H10F3N2.2C9H5F3N3.3C8H4F3N4.5Ir/c2*1-20-6-9(11(13,14)15)19-10(20)7-2-4-8(5-3-7)21-12(16,17)18;2*1-8-4-3-5-9(6-8)11-16-10(7-17(11)2)12(13,14)15;1-8-5-3-4-6-9(8)11-16-10(7-17(11)2)12(13,14)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*2,4-6H,1H3;2*3-4,6-7H,1-2H3;3-5,7H,1-2H3;2*1-5H;3*1-4H;;;;;/q10*-1;;;;;
InChIKeyTYFPAPQWMXYUGC-UHFFFAOYSA-N
MW3360.86 g/mol
LogP26.02
Rot. Bonds12

About pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 158626461) has the molecular formula C102H66F36Ir5N28O2-10 and a molecular weight of 3360.86 g/mol. Its IUPAC name is pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

Compound Namepentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
PubChem CID158626461
Molecular FormulaC102H66F36Ir5N28O2-10
Molecular Weight3360.86 g/mol
Exact Mass3363.35
IUPAC Namepentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCc1cc[c-]c(-c2nc(C(F)(F)F)cn2C)c1.Cc1cc[c-]c(-c2nc(C(F)(F)F)cn2C)c1.Cc1ccc[c-]c1-c1nc(C(F)(F)F)cn1C.Cn1cc(C(F)(F)F)nc1-c1[c-]cc(OC(F)(F)F)cc1.Cn1cc(C(F)(F)F)nc1-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)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C12H7F6N2O.3C12H10F3N2.2C9H5F3N3.3C8H4F3N4.5Ir/c2*1-20-6-9(11(13,14)15)19-10(20)7-2-4-8(5-3-7)21-12(16,17)18;2*1-8-4-3-5-9(6-8)11-16-10(7-17(11)2)12(13,14)15;1-8-5-3-4-6-9(8)11-16-10(7-17(11)2)12(13,14)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*2,4-6H,1H3;2*3-4,6-7H,1-2H3;3-5,7H,1-2H3;2*1-5H;3*1-4H;;;;;/q10*-1;;;;;
InChIKeyTYFPAPQWMXYUGC-UHFFFAOYSA-N
XLogP26.02
TPSA345.63 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003360.86
LogP ≤ 526.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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

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Related Compounds

Bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898662
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58898672
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 58898678
Bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898681
Bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);5-(1-benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;iridium(3+)
CID 58898682
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-phenylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58898688
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898691
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898692
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898694
5-(1-Benzylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+)
CID 58898696
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58898701
Bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898702

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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 158626461) is pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;bis(1-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cc1cc[c-]c(-c2nc(C(F)(F)F)cn2C)c1.Cc1cc[c-]c(-c2nc(C(F)(F)F)cn2C)c1.Cc1ccc[c-]c1-c1nc(C(F)(F)F)cn1C.Cn1cc(C(F)(F)F)nc1-c1[c-]cc(OC(F)(F)F)cc1.Cn1cc(C(F)(F)F)nc1-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)c1n[n-]c(-c2ccccn2)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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
The InChIKey is TYFPAPQWMXYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H7F6N2O.3C12H10F3N2.2C9H5F3N3.3C8H4F3N4.5Ir/c2*1-20-6-9(11(13,14)15)19-10(20)7-2-4-8(5-3-7)21-12(16,17)18;2*1-8-4-3-5-9(6-8)11-16-10(7-17(11)2)12(13,14)15;1-8-5-3-4-6-9(8)11-16-10(7-17(11)2)12(13,14)15;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*2,4-6H,1H3;2*3-4,6-7H,1-2H3;3-5,7H,1-2H3;2*1-5H;3*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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 3360.86 g/mol, XLogP of 26.02, 12 rotatable bonds, 0 hydrogen bond donors, and 25 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-(3-methylbenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole);bis(1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]-4-(trifluoromethyl)imidazole);tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 158626461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).