bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C79H72F7Ir2N15O4 — CID 160774032

IUPACbis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCOc1cc(F)c[c-]c1-c1cc(CC)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir+3].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/2C18H16FN2O.C14H16FN2O.C13H14FN2O.C9H5F3N3.C7H5N4.2Ir/c2*1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;1-4-11-9-13(16-17(11)3)12-7-6-10(15)8-14(12)18-5-2;1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-4-8-6(3-1)7-5-9-11-10-7;;/h2*3-8,10-12H,2,13H2,1H3;6,8-9H,4-5H2,1-3H3;5,7-9H,3-4H2,1-2H3;1-5H;1-5H;;/q6*-1;2*+3
InChIKeyLHOWKUFNVMJVQZ-UHFFFAOYSA-N
MW1812.97 g/mol
LogP16.38
Rot. Bonds20

About bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 160774032) has the molecular formula C79H72F7Ir2N15O4 and a molecular weight of 1812.97 g/mol. Its IUPAC name is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Namebis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID160774032
Molecular FormulaC79H72F7Ir2N15O4
Molecular Weight1812.97 g/mol
Exact Mass1813.50
IUPAC Namebis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCCOc1cc(F)c[c-]c1-c1cc(CC)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir+3].c1ccc(-c2cnn[n-]2)nc1
InChIInChI=1S/2C18H16FN2O.C14H16FN2O.C13H14FN2O.C9H5F3N3.C7H5N4.2Ir/c2*1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;1-4-11-9-13(16-17(11)3)12-7-6-10(15)8-14(12)18-5-2;1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-4-8-6(3-1)7-5-9-11-10-7;;/h2*3-8,10-12H,2,13H2,1H3;6,8-9H,4-5H2,1-3H3;5,7-9H,3-4H2,1-2H3;1-5H;1-5H;;/q6*-1;2*+3
InChIKeyLHOWKUFNVMJVQZ-UHFFFAOYSA-N
XLogP16.38
TPSA200.85 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001812.97
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine with MolForge

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Related Compounds

Bis(4-[2,6-di(propan-2-yl)phenyl]-2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine);ethyl acetate;platinum(2+)
CID 168338734
bis(1-(2,4-dimethoxybenzene-6-id-1-yl)-3-methyl-4,5-diphenyl-2H-imidazol-3-ium-2-ide);iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57738556
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
5-Tert-butyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58898670
1-Benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58898680
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
3-(2-Ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58898693
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+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58898703
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

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 160774032) is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CCOc1cc(F)c[c-]c1-c1cc(CC)n(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir+3].[Ir+3].c1ccc(-c2cnn[n-]2)nc1.
What is the InChIKey of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is LHOWKUFNVMJVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16FN2O.C14H16FN2O.C13H14FN2O.C9H5F3N3.C7H5N4.2Ir/c2*1-2-22-18-12-15(19)8-9-16(18)17-10-11-21(20-17)13-14-6-4-3-5-7-14;1-4-11-9-13(16-17(11)3)12-7-6-10(15)8-14(12)18-5-2;1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-2-4-8-6(3-1)7-5-9-11-10-7;;/h2*3-8,10-12H,2,13H2,1H3;6,8-9H,4-5H2,1-3H3;5,7-9H,3-4H2,1-2H3;1-5H;1-5H;;/q6*-1;2*+3.
What are the key properties of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 1812.97 g/mol, XLogP of 16.38, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-5-ethyl-1-methylpyrazole;3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole;bis(iridium(3+));2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 160774032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).