dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid

C67H49Cl3F8Ir2N6O8-4 — CID 160781447

About dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid

dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid (PubChem CID 160781447) has the molecular formula C67H49Cl3F8Ir2N6O8-4 and a molecular weight of 1708.94 g/mol. Its IUPAC name is dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid
• PubChem CID: 160781447
• Molecular Formula: C67H49Cl3F8Ir2N6O8-4
• Molecular Weight: 1708.94 g/mol
• Exact Mass: 1708.18
• IUPAC Name: dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid
• SMILES: C=C(C)C(=O)Cl.C=C(C)C(=O)OCc1ccc(C(=O)O)nc1.ClCCl.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(CO)cn1.[Ir].[Ir]
• InChI: InChI=1S/4C11H6F2N.C11H11NO4.C7H7NO3.C4H5ClO.CH2Cl2.2Ir/c4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2)11(15)16-6-8-3-4-9(10(13)14)12-5-8;9-4-5-1-2-6(7(10)11)8-3-5;1-3(2)4(5)6;2-1-3;;/h4*1-4,6-7H;3-5H,1,6H2,2H3,(H,13,14);1-3,9H,4H2,(H,10,11);1H2,2H3;1H2;;/q4*-1
• InChIKey: NIECTPWVCZWZAU-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 215.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.94
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid?

The IUPAC name of dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid (CID 160781447) is dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid.

What is the SMILES notation for dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid?

The canonical SMILES for dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid is C=C(C)C(=O)Cl.C=C(C)C(=O)OCc1ccc(C(=O)O)nc1.ClCCl.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(CO)cn1.[Ir].[Ir].

What is the InChIKey of dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid?

The InChIKey is NIECTPWVCZWZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H6F2N.C11H11NO4.C7H7NO3.C4H5ClO.CH2Cl2.2Ir/c4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-7(2)11(15)16-6-8-3-4-9(10(13)14)12-5-8;9-4-5-1-2-6(7(10)11)8-3-5;1-3(2)4(5)6;2-1-3;;/h4*1-4,6-7H;3-5H,1,6H2,2H3,(H,13,14);1-3,9H,4H2,(H,10,11);1H2,2H3;1H2;;/q4*-1;;;;;;.

What are the key properties of dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid?

dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid has a molecular weight of 1708.94 g/mol, XLogP of 15.72, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(hydroxymethyl)pyridine-2-carboxylic acid;bis(iridium);2-methylprop-2-enoyl chloride;5-(2-methylprop-2-enoyloxymethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 160781447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).