1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C117H105F20Ir5N27O5-10 — CID 158207564

IUPAC1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.Cn1ccnc1-c1cc(C(F)(F)F)n[n-]1.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]
InChIInChI=1S/C18H16FN2O.2C16H20FN2O.2C12H12FN2O.3C9H5F3N3.C8H6F3N4.C8H4F3N4.5Ir/c1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;2*1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-15-3-2-12-7(15)5-4-6(14-13-5)8(9,10)11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h3-8,10-12H,2,13H2,1H3;2*7,9-10H,6H2,1-5H3;2*4,6-8H,3H2,1-2H3;3*1-5H;2-4H,1H3;1-4H;;;;;/q10*-1;;;;;
InChIKeyHWIYFUSATRERMQ-UHFFFAOYSA-N
MW3310.36 g/mol
LogP25.55
Rot. Bonds22

About 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 158207564) has the molecular formula C117H105F20Ir5N27O5-10 and a molecular weight of 3310.36 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 Name1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 CID158207564
Molecular FormulaC117H105F20Ir5N27O5-10
Molecular Weight3310.36 g/mol
Exact Mass3312.67
IUPAC Name1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
SMILESCCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.Cn1ccnc1-c1cc(C(F)(F)F)n[n-]1.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]
InChIInChI=1S/C18H16FN2O.2C16H20FN2O.2C12H12FN2O.3C9H5F3N3.C8H6F3N4.C8H4F3N4.5Ir/c1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;2*1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-15-3-2-12-7(15)5-4-6(14-13-5)8(9,10)11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h3-8,10-12H,2,13H2,1H3;2*7,9-10H,6H2,1-5H3;2*4,6-8H,3H2,1-2H3;3*1-5H;2-4H,1H3;1-4H;;;;;/q10*-1;;;;;
InChIKeyHWIYFUSATRERMQ-UHFFFAOYSA-N
XLogP25.55
TPSA352.47 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003310.36
LogP ≤ 525.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) with MolForge

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Related Compounds

bis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 57738369
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 158207564) is 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1cc(C(C)(C)C)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.Cn1ccnc1-c1cc(C(F)(F)F)n[n-]1.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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 HWIYFUSATRERMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN2O.2C16H20FN2O.2C12H12FN2O.3C9H5F3N3.C8H6F3N4.C8H4F3N4.5Ir/c1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;2*1-6-20-14-9-11(17)7-8-12(14)13-10-15(16(2,3)4)19(5)18-13;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-15-3-2-12-7(15)5-4-6(14-13-5)8(9,10)11;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h3-8,10-12H,2,13H2,1H3;2*7,9-10H,6H2,1-5H3;2*4,6-8H,3H2,1-2H3;3*1-5H;2-4H,1H3;1-4H;;;;;/q10*-1;;;;;.
What are the key properties of 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?
1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 3310.36 g/mol, XLogP of 25.55, 22 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;bis(5-tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);pentakis(iridium);5-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;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 158207564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).