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

C74H60F8Ir2N6O14-4 — CID 160790642

IUPACtetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
SMILESC1CCOC1.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]
InChIInChI=1S/C13H13NO6.4C11H6F2N.C7H5NO4.C6H10O3.C4H8O.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;;/q;4*-1;;;;;
InChIKeyMPNABUBFPONHFU-UHFFFAOYSA-N
MW1793.74 g/mol
LogP13.73
Rot. Bonds15

About tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);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);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid (PubChem CID 160790642) has the molecular formula C74H60F8Ir2N6O14-4 and a molecular weight of 1793.74 g/mol. Its IUPAC name is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid.

Molecular Properties

Compound Nametetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
PubChem CID160790642
Molecular FormulaC74H60F8Ir2N6O14-4
Molecular Weight1793.74 g/mol
Exact Mass1794.33
IUPAC Nametetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid
SMILESC1CCOC1.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]
InChIInChI=1S/C13H13NO6.4C11H6F2N.C7H5NO4.C6H10O3.C4H8O.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;;/q;4*-1;;;;;
InChIKeyMPNABUBFPONHFU-UHFFFAOYSA-N
XLogP13.73
TPSA297.60 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001793.74
LogP ≤ 513.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

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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);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);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid (CID 160790642) is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-hydroxyethyl 2-methylprop-2-enoate;bis(iridium);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);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);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid is 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);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid?
The InChIKey is MPNABUBFPONHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6.4C11H6F2N.C7H5NO4.C6H10O3.C4H8O.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;;/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);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);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid has a molecular weight of 1793.74 g/mol, XLogP of 13.73, 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);5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid;oxolane;pyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 160790642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).