bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid

C35H25F4IrN3O6-2 — CID 59748607

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid (PubChem CID 59748607) has the molecular formula C35H25F4IrN3O6-2 and a molecular weight of 851.81 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid
• PubChem CID: 59748607
• Molecular Formula: C35H25F4IrN3O6-2
• Molecular Weight: 851.81 g/mol
• Exact Mass: 852.13
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
• InChI: InChI=1S/C13H13NO6.2C11H6F2N.Ir/c1-8(2)12(17)19-5-6-20-13(18)9-3-4-10(11(15)16)14-7-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7H,1,5-6H2,2H3,(H,15,16);2*1-4,6-7H;/q;2*-1
• InChIKey: OPJXTKRDRLZMRS-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 128.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.81
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid (CID 59748607) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid is C=C(C)C(=O)OCCOC(=O)c1ccc(C(=O)O)nc1.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;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid?

The InChIKey is OPJXTKRDRLZMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6.2C11H6F2N.Ir/c1-8(2)12(17)19-5-6-20-13(18)9-3-4-10(11(15)16)14-7-9;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7H,1,5-6H2,2H3,(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;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid has a molecular weight of 851.81 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59748607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).