2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C23H13F9IrN4O-2 — CID 20807384

About 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 20807384) has the molecular formula C23H13F9IrN4O-2 and a molecular weight of 724.58 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 20807384
• Molecular Formula: C23H13F9IrN4O-2
• Molecular Weight: 724.58 g/mol
• Exact Mass: 725.06
• IUPAC Name: 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: COc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.FC(F)(F)c1c[c-]c(-c2ccccn2)c(C(F)(F)F)c1.[Ir]
• InChI: InChI=1S/C13H6F6N.C10H7F3N3O.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;1-17-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;/h1-4,6-7H;2-5H,1H3;/q2*-1
• InChIKey: NNIGTAYPUOESLL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 62.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
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 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 20807384) is 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is COc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.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;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is NNIGTAYPUOESLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C10H7F3N3O.Ir/c14-12(15,16)8-4-5-9(10(7-8)13(17,18)19)11-3-1-2-6-20-11;1-17-6-2-3-14-7(4-6)8-5-9(16-15-8)10(11,12)13;/h1-4,6-7H;2-5H,1H3;/q2*-1;.

What are the key properties of 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 724.58 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;4-methoxy-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 20807384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).