2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium

C26H24F9IrN2O2- — CID 59844755

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium (PubChem CID 59844755) has the molecular formula C26H24F9IrN2O2- and a molecular weight of 759.69 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium.

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
• PubChem CID: 59844755
• Molecular Formula: C26H24F9IrN2O2-
• Molecular Weight: 759.69 g/mol
• Exact Mass: 760.13
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium
• SMILES: CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir]
• InChI: InChI=1S/C16H9F2N2.C10H15F7O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-3,5-10H;5-6,18-19H,4H2,1-3H3;/q-1
• InChIKey: KOUKTHNTIJNFOP-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.69
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?

The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium (CID 59844755) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium.

What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?

The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium is CC(C)(C)C(O)CC(O)C(F)(F)C(F)(F)C(F)(F)F.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[Ir].

What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?

The InChIKey is KOUKTHNTIJNFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F2N2.C10H15F7O2.Ir/c17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17;/h1-3,5-10H;5-6,18-19H,4H2,1-3H3;/q-1;;.

What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium?

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium has a molecular weight of 759.69 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-diol;iridium is sourced from PubChem (CID 59844755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).