5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

C32H33F4IrN2O2- — CID 59844704

About 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol

5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (PubChem CID 59844704) has the molecular formula C32H33F4IrN2O2- and a molecular weight of 745.84 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

Molecular Properties

• Compound Name: 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
• PubChem CID: 59844704
• Molecular Formula: C32H33F4IrN2O2-
• Molecular Weight: 745.84 g/mol
• Exact Mass: 746.21
• IUPAC Name: 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
• SMILES: CC(C)(C)C(O)CC(O)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir]
• InChI: InChI=1S/C24H18FN2.C8H15F3O2.Ir/c1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-7(2,3)5(12)4-6(13)8(9,10)11;/h3-10,12-15H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1
• InChIKey: LYMQKJHRSZMXPL-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.84
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

The IUPAC name of 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol (CID 59844704) is 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol.

What is the SMILES notation for 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

The canonical SMILES for 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is CC(C)(C)C(O)CC(O)C(F)(F)F.Cc1c[c-]c(-c2ncc(-c3cccc(F)c3)nc2-c2ccc(C)cc2)cc1.[Ir].

What is the InChIKey of 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

The InChIKey is LYMQKJHRSZMXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN2.C8H15F3O2.Ir/c1-16-6-10-18(11-7-16)23-24(19-12-8-17(2)9-13-19)27-22(15-26-23)20-4-3-5-21(25)14-20;1-7(2,3)5(12)4-6(13)8(9,10)11;/h3-10,12-15H,1-2H3;5-6,12-13H,4H2,1-3H3;/q-1;;.

What are the key properties of 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol?

5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol has a molecular weight of 745.84 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 59844704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).