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

C114H101F18Ir4N27O6-4 — CID 157071130

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

1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 157071130) has the molecular formula C114H101F18Ir4N27O6-4 and a molecular weight of 3056.08 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 Name: 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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: 157071130
• Molecular Formula: C114H101F18Ir4N27O6-4
• Molecular Weight: 3056.08 g/mol
• Exact Mass: 3057.67
• IUPAC Name: 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3].[Ir+3].[Ir].[Ir]
• InChI: InChI=1S/C18H16FN2O.3C13H14FN2O.2C12H12FN2O.2C9H5F3N3.C8H4F3N4.C7H5F3N5.4Ir/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;3*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-15-3-2-11-5(15)4-12-6(14-13-4)7(8,9)10;;;;/h3-8,10-12H,2,13H2,1H3;3*5,7-9H,3-4H2,1-2H3;2*4,6-8H,3H2,1-2H3;2*1-5H;1-4H;2-3H,1H3;;;;/q10*-1;;;2*+3
• InChIKey: DXJDXVNVPJZZEM-UHFFFAOYSA-N
• XLogP: 24.11
• TPSA: 352.53 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3056.08
LogP ≤ 5	24.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 157071130) is 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(C)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(Cc2ccccc2)n1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3].[Ir+3].[Ir].[Ir].

What is the InChIKey of 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 DXJDXVNVPJZZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN2O.3C13H14FN2O.2C12H12FN2O.2C9H5F3N3.C8H4F3N4.C7H5F3N5.4Ir/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;3*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;2*1-3-16-12-8-9(13)4-5-10(12)11-6-7-15(2)14-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-15-3-2-11-5(15)4-12-6(14-13-4)7(8,9)10;;;;/h3-8,10-12H,2,13H2,1H3;3*5,7-9H,3-4H2,1-2H3;2*4,6-8H,3H2,1-2H3;2*1-5H;1-4H;2-3H,1H3;;;;/q10*-1;;;2*+3.

What are the key properties of 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 3056.08 g/mol, XLogP of 24.11, 27 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole;tris(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-ethylpyrazole);bis(3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)-1-methylpyrazole);bis(iridium);bis(iridium(3+));3-(1-methylimidazol-2-yl)-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;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 157071130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).