bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

C38H22F10IrN4O4-2 — CID 171721110

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)ccn2)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir]
InChIInChI=1S/C14H12N2O4.2C12H5F5N.Ir/c1-19-13(17)9-3-5-15-11(7-9)12-8-10(4-6-16-12)14(18)20-2;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h3-8H,1-2H3;2*1-2,4-6H;/q;2*-1;
InChIKeyAKNCOSNHJLCZGV-UHFFFAOYSA-N
MW980.81 g/mol
LogP9.41
Rot. Bonds5

About bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 171721110) has the molecular formula C38H22F10IrN4O4-2 and a molecular weight of 980.81 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID171721110
Molecular FormulaC38H22F10IrN4O4-2
Molecular Weight980.81 g/mol
Exact Mass981.11
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc(C(=O)OC)ccn2)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir]
InChIInChI=1S/C14H12N2O4.2C12H5F5N.Ir/c1-19-13(17)9-3-5-15-11(7-9)12-8-10(4-6-16-12)14(18)20-2;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h3-8H,1-2H3;2*1-2,4-6H;/q;2*-1;
InChIKeyAKNCOSNHJLCZGV-UHFFFAOYSA-N
XLogP9.41
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.81
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Ruthenium bis(bipyridine)dicarboxybipyridine
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Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
Ru(bpy)2(mcbpy-O-Su-ester)(PF6)2
CID 16218819
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-pyridin-2-ylpyridine;ruthenium(1+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510475
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
Bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(2+);diisothiocyanate
CID 60017239
Ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87801988
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 171721110) is bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(C(=O)OC)ccn2)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.Fc1c[c-]c(-c2ccc(C(F)(F)F)cn2)c(F)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is AKNCOSNHJLCZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4.2C12H5F5N.Ir/c1-19-13(17)9-3-5-15-11(7-9)12-8-10(4-6-16-12)14(18)20-2;2*13-8-2-3-9(10(14)5-8)11-4-1-7(6-18-11)12(15,16)17;/h3-8H,1-2H3;2*1-2,4-6H;/q;2*-1;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 980.81 g/mol, XLogP of 9.41, 5 rotatable bonds, 0 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)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 171721110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).