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

C42H32F5IrN8O2 — CID 58898688

About 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

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 (PubChem CID 58898688) has the molecular formula C42H32F5IrN8O2 and a molecular weight of 967.98 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58898688
• Molecular Formula: C42H32F5IrN8O2
• Molecular Weight: 967.98 g/mol
• Exact Mass: 968.22
• IUPAC Name: 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
• SMILES: CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir+3]
• InChI: InChI=1S/2C17H14FN2O.C8H4F3N4.Ir/c2*1-2-21-17-12-13(18)8-9-15(17)16-10-11-20(19-16)14-6-4-3-5-7-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*3-8,10-12H,2H2,1H3;1-4H;/q3*-1;+3
• InChIKey: HSRLFAAWCVLHJG-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 106.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.98
LogP ≤ 5	9.27
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-phenylpyrazole);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-phenylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58898688) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)n1.CCOc1cc(F)c[c-]c1-c1ccn(-c2ccccc2)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-phenylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is HSRLFAAWCVLHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14FN2O.C8H4F3N4.Ir/c2*1-2-21-17-12-13(18)8-9-15(17)16-10-11-20(19-16)14-6-4-3-5-7-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*3-8,10-12H,2H2,1H3;1-4H;/q3*-1;+3.

What are the key properties of 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?

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 has a molecular weight of 967.98 g/mol, XLogP of 9.27, 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-phenylpyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58898688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).