bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C45H37F5IrN7O2 — CID 58898703

About bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58898703) has the molecular formula C45H37F5IrN7O2 and a molecular weight of 995.04 g/mol. Its IUPAC name is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 58898703
• Molecular Formula: C45H37F5IrN7O2
• Molecular Weight: 995.04 g/mol
• Exact Mass: 995.26
• IUPAC Name: bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: 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]
• InChI: InChI=1S/2C18H16FN2O.C9H5F3N3.Ir/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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2*3-8,10-12H,2,13H2,1H3;1-5H;/q3*-1;+3
• InChIKey: OIIYYSVZSAZPMB-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 93.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.04
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);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);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58898703) is bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);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);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);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is 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].

What is the InChIKey of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is OIIYYSVZSAZPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16FN2O.C9H5F3N3.Ir/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;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2*3-8,10-12H,2,13H2,1H3;1-5H;/q3*-1;+3.

What are the key properties of bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

bis(1-benzyl-3-(2-ethoxy-4-fluorobenzene-6-id-1-yl)pyrazole);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 995.04 g/mol, XLogP of 9.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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);iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58898703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).