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

C34H32F5IrN8O2 — CID 58898672

About 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

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 (PubChem CID 58898672) has the molecular formula C34H32F5IrN8O2 and a molecular weight of 871.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58898672
• Molecular Formula: C34H32F5IrN8O2
• Molecular Weight: 871.89 g/mol
• Exact Mass: 872.22
• IUPAC Name: 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
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3]
• InChI: InChI=1S/2C13H14FN2O.C8H4F3N4.Ir/c2*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*5,7-9H,3-4H2,1-2H3;1-4H;/q3*-1;+3
• InChIKey: ZBCKTTXINZIYMW-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 106.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.89
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.CCOc1cc(F)c[c-]c1-c1ccn(CC)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3].

What is the InChIKey of 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?

The InChIKey is ZBCKTTXINZIYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14FN2O.C8H4F3N4.Ir/c2*1-3-16-8-7-12(15-16)11-6-5-10(14)9-13(11)17-4-2;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*5,7-9H,3-4H2,1-2H3;1-4H;/q3*-1;+3.

What are the key properties of 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?

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 has a molecular weight of 871.89 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58898672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).