iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline

C29H17F6IrN3O2-2 — CID 59422937

About iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline

iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 59422937) has the molecular formula C29H17F6IrN3O2-2 and a molecular weight of 745.68 g/mol. Its IUPAC name is iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

• Compound Name: iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• PubChem CID: 59422937
• Molecular Formula: C29H17F6IrN3O2-2
• Molecular Weight: 745.68 g/mol
• Exact Mass: 746.09
• IUPAC Name: iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• SMILES: FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[CH2-]OC(=O)c1ccccn1.[Ir]
• InChI: InChI=1S/C22H11F6N2.C7H6NO2.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-10-7(9)6-4-2-3-5-8-6;/h1-7,9-12H;2-5H,1H2;/q2*-1
• InChIKey: ZDDYVBDJXOCNOJ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.68
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?

The IUPAC name of iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 59422937) is iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

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

The canonical SMILES for iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[CH2-]OC(=O)c1ccccn1.[Ir].

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

The InChIKey is ZDDYVBDJXOCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.C7H6NO2.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-10-7(9)6-4-2-3-5-8-6;/h1-7,9-12H;2-5H,1H2;/q2*-1;.

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

iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 745.68 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;methanidyl pyridine-2-carboxylate;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 59422937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).