iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid

C32H25F6IrN5O4-2 — CID 140628687

About iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid

iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid (PubChem CID 140628687) has the molecular formula C32H25F6IrN5O4-2 and a molecular weight of 849.79 g/mol. Its IUPAC name is iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid
• PubChem CID: 140628687
• Molecular Formula: C32H25F6IrN5O4-2
• Molecular Weight: 849.79 g/mol
• Exact Mass: 850.15
• IUPAC Name: iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid
• SMILES: COc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(C)n1.COc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(C)n1.O=C(O)c1ccccn1.[Ir]
• InChI: InChI=1S/2C13H10F3N2O.C6H5NO2.Ir/c2*1-8-10(4-6-12(18-8)19-2)11-5-3-9(7-17-11)13(14,15)16;8-6(9)5-3-1-2-4-7-5;/h2*3,5-7H,1-2H3;1-4H,(H,8,9);/q2*-1
• InChIKey: WKDOTNCOIJNHND-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 120.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.79
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid?

The IUPAC name of iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid (CID 140628687) is iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid.

What is the SMILES notation for iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid?

The canonical SMILES for iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid is COc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(C)n1.COc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(C)n1.O=C(O)c1ccccn1.[Ir].

What is the InChIKey of iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid?

The InChIKey is WKDOTNCOIJNHND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10F3N2O.C6H5NO2.Ir/c2*1-8-10(4-6-12(18-8)19-2)11-5-3-9(7-17-11)13(14,15)16;8-6(9)5-3-1-2-4-7-5;/h2*3,5-7H,1-2H3;1-4H,(H,8,9);/q2*-1;;.

What are the key properties of iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid?

iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid has a molecular weight of 849.79 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid is sourced from PubChem (CID 140628687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).