3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid

C23H17F3IrN3O2- — CID 58219425

About 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid

3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid (PubChem CID 58219425) has the molecular formula C23H17F3IrN3O2- and a molecular weight of 616.62 g/mol. Its IUPAC name is 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid
• PubChem CID: 58219425
• Molecular Formula: C23H17F3IrN3O2-
• Molecular Weight: 616.62 g/mol
• Exact Mass: 617.09
• IUPAC Name: 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid
• SMILES: Cc1cnc(-c2[c-]cc(C(F)(F)F)c3ccccc23)c(C)n1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/C17H12F3N2.C6H5NO2.Ir/c1-10-9-21-16(11(2)22-10)14-7-8-15(17(18,19)20)13-6-4-3-5-12(13)14;8-6(9)5-3-1-2-4-7-5;/h3-6,8-9H,1-2H3;1-4H,(H,8,9);/q-1
• InChIKey: MKHMHMLOKJHWAH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	5.51
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 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid?

The IUPAC name of 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid (CID 58219425) is 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid.

What is the SMILES notation for 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid?

The canonical SMILES for 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid is Cc1cnc(-c2[c-]cc(C(F)(F)F)c3ccccc23)c(C)n1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid?

The InChIKey is MKHMHMLOKJHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N2.C6H5NO2.Ir/c1-10-9-21-16(11(2)22-10)14-7-8-15(17(18,19)20)13-6-4-3-5-12(13)14;8-6(9)5-3-1-2-4-7-5;/h3-6,8-9H,1-2H3;1-4H,(H,8,9);/q-1;;.

What are the key properties of 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid?

3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid has a molecular weight of 616.62 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58219425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).