2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide

C22H14F9IrN3O-2 — CID 20807273

About 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide (PubChem CID 20807273) has the molecular formula C22H14F9IrN3O-2 and a molecular weight of 699.57 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide
• PubChem CID: 20807273
• Molecular Formula: C22H14F9IrN3O-2
• Molecular Weight: 699.57 g/mol
• Exact Mass: 700.06
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide
• SMILES: CC([N-]C(=O)C(F)(F)F)c1ccccn1.FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.[Ir]
• InChI: InChI=1S/C13H6F6N.C9H9F3N2O.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;1-6(7-4-2-3-5-13-7)14-8(15)9(10,11)12;/h1-4,6-7H;2-6H,1H3,(H,14,15);/q-1;;/p-1
• InChIKey: QKQQNXNPMPAYAC-UHFFFAOYSA-M
• XLogP: 7.19
• TPSA: 56.95 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.57
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide (CID 20807273) is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide.

What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide?

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide is CC([N-]C(=O)C(F)(F)F)c1ccccn1.FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.[Ir].

What is the InChIKey of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide?

The InChIKey is QKQQNXNPMPAYAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6F6N.C9H9F3N2O.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;1-6(7-4-2-3-5-13-7)14-8(15)9(10,11)12;/h1-4,6-7H;2-6H,1H3,(H,14,15);/q-1;;/p-1.

What are the key properties of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide?

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide has a molecular weight of 699.57 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethyl-(2,2,2-trifluoroacetyl)azanide is sourced from PubChem (CID 20807273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).