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

C33H33F5IrN9O2 — CID 58898678

About 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

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 (PubChem CID 58898678) has the molecular formula C33H33F5IrN9O2 and a molecular weight of 874.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58898678
• Molecular Formula: C33H33F5IrN9O2
• Molecular Weight: 874.89 g/mol
• Exact Mass: 875.23
• IUPAC Name: 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
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.[Ir+3]
• InChI: InChI=1S/2C13H14FN2O.C7H5F3N5.Ir/c2*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;1-15-3-2-11-5(15)4-12-6(14-13-4)7(8,9)10;/h2*5,7-9H,3-4H2,1-2H3;2-3H,1H3;/q3*-1;+3
• InChIKey: IQULJESNPQYMSD-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 111.80 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.89
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.Cn1ccnc1-c1nc(C(F)(F)F)n[n-]1.[Ir+3].

What is the InChIKey of 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?

The InChIKey is IQULJESNPQYMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14FN2O.C7H5F3N5.Ir/c2*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;1-15-3-2-11-5(15)4-12-6(14-13-4)7(8,9)10;/h2*5,7-9H,3-4H2,1-2H3;2-3H,1H3;/q3*-1;+3.

What are the key properties of 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?

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 has a molecular weight of 874.89 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58898678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).