tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid

C75H64F8Ir2N6O14-4 — CID 159813054

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

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid (PubChem CID 159813054) has the molecular formula C75H64F8Ir2N6O14-4 and a molecular weight of 1809.78 g/mol. Its IUPAC name is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid.

Molecular Properties

• Compound Name: tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
• PubChem CID: 159813054
• Molecular Formula: C75H64F8Ir2N6O14-4
• Molecular Weight: 1809.78 g/mol
• Exact Mass: 1810.36
• IUPAC Name: tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
• SMILES: C.C1CCOC1.C=C(C)C(=O)OCCO.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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(C(=O)O)nc1.[Ir].[Ir]
• InChI: InChI=1S/C13H13NO6.4C11H6F2N.C7H5NO4.C6H10O3.C4H8O.CH4.2Ir/c1-8(2)12(17)19-5-6-20-13(18)9-3-4-10(11(15)16)14-7-9;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-6(10)4-1-2-5(7(11)12)8-3-4;1-5(2)6(8)9-4-3-7;1-2-4-5-3-1;;;/h3-4,7H,1,5-6H2,2H3,(H,15,16);4*1-4,6-7H;1-3H,(H,9,10)(H,11,12);7H,1,3-4H2,2H3;1-4H2;1H4;;/q;4*-1
• InChIKey: ZMHMQCLETFVNBS-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 297.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.78
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid?

The IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid (CID 159813054) is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid.

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

The canonical SMILES for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid is C.C1CCOC1.C=C(C)C(=O)OCCO.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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(C(=O)O)nc1.[Ir].[Ir].

What is the InChIKey of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid?

The InChIKey is ZMHMQCLETFVNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6.4C11H6F2N.C7H5NO4.C6H10O3.C4H8O.CH4.2Ir/c1-8(2)12(17)19-5-6-20-13(18)9-3-4-10(11(15)16)14-7-9;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-6(10)4-1-2-5(7(11)12)8-3-4;1-5(2)6(8)9-4-3-7;1-2-4-5-3-1;;;/h3-4,7H,1,5-6H2,2H3,(H,15,16);4*1-4,6-7H;1-3H,(H,9,10)(H,11,12);7H,1,3-4H2,2H3;1-4H2;1H4;;/q;4*-1;;;;;;.

What are the key properties of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid?

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid has a molecular weight of 1809.78 g/mol, XLogP of 14.37, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);methane;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 159813054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).