bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid

C34H22F4IrN4O2-2 — CID 59523206

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid (PubChem CID 59523206) has the molecular formula C34H22F4IrN4O2-2 and a molecular weight of 786.79 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid
• PubChem CID: 59523206
• Molecular Formula: C34H22F4IrN4O2-2
• Molecular Weight: 786.79 g/mol
• Exact Mass: 787.13
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid
• SMILES: Cc1ccnc(-c2cc(C(=O)O)ccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C12H10N2O2.2C11H6F2N.Ir/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h2-7H,1H3,(H,15,16);2*1-4,6-7H;/q;2*-1
• InChIKey: NVEUCNDZDPTAKG-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 88.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.79
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid (CID 59523206) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid is Cc1ccnc(-c2cc(C(=O)O)ccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid?

The InChIKey is NVEUCNDZDPTAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.2C11H6F2N.Ir/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h2-7H,1H3,(H,15,16);2*1-4,6-7H;/q;2*-1;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid has a molecular weight of 786.79 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;2-(4-methyl-2-pyridinyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 59523206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).