iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid

C28H19F3IrN3O2- — CID 91866273

About iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid

iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid (PubChem CID 91866273) has the molecular formula C28H19F3IrN3O2- and a molecular weight of 678.69 g/mol. Its IUPAC name is iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
• PubChem CID: 91866273
• Molecular Formula: C28H19F3IrN3O2-
• Molecular Weight: 678.69 g/mol
• Exact Mass: 679.11
• IUPAC Name: iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
• SMILES: Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C22H14F3N2.C6H5NO2.Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;8-6(9)5-3-1-2-4-7-5;/h2-10,12-13H,1H3;1-4H,(H,8,9);/q-1
• InChIKey: VJQNOZKWEFLTLP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.69
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
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 iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?

The IUPAC name of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid (CID 91866273) is iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?

The canonical SMILES for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid is Cc1ccc(-c2nc3ccccc3nc2-c2[c-]cc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?

The InChIKey is VJQNOZKWEFLTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N2.C6H5NO2.Ir/c1-14-6-8-15(9-7-14)20-21(27-19-5-3-2-4-18(19)26-20)16-10-12-17(13-11-16)22(23,24)25;8-6(9)5-3-1-2-4-7-5;/h2-10,12-13H,1H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?

iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid has a molecular weight of 678.69 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid is sourced from PubChem (CID 91866273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).