iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

C31H17F9IrN2O2 — CID 59859394

About iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline

iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (PubChem CID 59859394) has the molecular formula C31H17F9IrN2O2 and a molecular weight of 812.69 g/mol. Its IUPAC name is iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.

Molecular Properties

• Compound Name: iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
• PubChem CID: 59859394
• Molecular Formula: C31H17F9IrN2O2
• Molecular Weight: 812.69 g/mol
• Exact Mass: 813.08
• IUPAC Name: iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
• SMILES: FC(F)(F)c1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)c1cc(-c3ccc4ccccc4n3)[c-]cc1-2.O=C([OH2+])c1ccccn1.[Ir]
• InChI: InChI=1S/C25H11F9N.C6H5NO2.Ir/c26-23(27,28)15-7-9-17-16-8-5-14(21-10-6-13-3-1-2-4-20(13)35-21)11-18(16)22(19(17)12-15,24(29,30)31)25(32,33)34;8-6(9)5-3-1-2-4-7-5;/h1-4,6-12H;1-4H,(H,8,9);/q-1;;/p+1
• InChIKey: LWMPYDBNVWGUNX-UHFFFAOYSA-O
• XLogP: 8.06
• TPSA: 65.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.69
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?

The IUPAC name of iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (CID 59859394) is iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.

What is the SMILES notation for iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?

The canonical SMILES for iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is FC(F)(F)c1ccc2c(c1)C(C(F)(F)F)(C(F)(F)F)c1cc(-c3ccc4ccccc4n3)[c-]cc1-2.O=C([OH2+])c1ccccn1.[Ir].

What is the InChIKey of iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?

The InChIKey is LWMPYDBNVWGUNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H11F9N.C6H5NO2.Ir/c26-23(27,28)15-7-9-17-16-8-5-14(21-10-6-13-3-1-2-4-20(13)35-21)11-18(16)22(19(17)12-15,24(29,30)31)25(32,33)34;8-6(9)5-3-1-2-4-7-5;/h1-4,6-12H;1-4H,(H,8,9);/q-1;;/p+1.

What are the key properties of iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?

iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline has a molecular weight of 812.69 g/mol, XLogP of 8.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;pyridine-2-carbonyloxidanium;2-[7,9,9-tris(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is sourced from PubChem (CID 59859394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).