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

IUPAC1-[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)
SMILESCC(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]
InChIInChI=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;;;;;
InChIKeyALZFENDSCIJLQM-UHFFFAOYSA-N
MW3376.36 g/mol
LogP28.91
Rot. Bonds16

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 Name1-[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 CID160783446
Molecular FormulaC119H103F24Ir5N27O3-10
Molecular Weight3376.36 g/mol
Exact Mass3378.66
IUPAC Name1-[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)
SMILESCC(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]
InChIInChI=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;;;;;
InChIKeyALZFENDSCIJLQM-UHFFFAOYSA-N
XLogP28.91
TPSA341.97 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003376.36
LogP ≤ 528.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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) 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(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
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(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
Bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 58898704
Bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);iridium(3+);3-(1-phenylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 59359573
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775464
1-Methyl-2-(1-methylimidazol-2-yl)imidazole;bis(4-(2-methylpropyl)-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+)
CID 140775499

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).