bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid

C36H28F4IrN4O5-2 — CID 91866983

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[H]/N=C(\CCOC(=O)C(=C)C)OCc1ccc(C(=O)O)nc1.[Ir]
InChIInChI=1S/C14H16N2O5.2C11H6F2N.Ir/c1-9(2)14(19)20-6-5-12(15)21-8-10-3-4-11(13(17)18)16-7-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7,15H,1,5-6,8H2,2H3,(H,17,18);2*1-4,6-7H;/q;2*-1;/b15-12+;;;
InChIKeyKJGUETDRVVEKAD-QLQDMIFISA-N
MW864.85 g/mol
LogP7.43
Rot. Bonds9

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid (PubChem CID 91866983) has the molecular formula C36H28F4IrN4O5-2 and a molecular weight of 864.85 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid
PubChem CID91866983
Molecular FormulaC36H28F4IrN4O5-2
Molecular Weight864.85 g/mol
Exact Mass865.16
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[H]/N=C(\CCOC(=O)C(=C)C)OCc1ccc(C(=O)O)nc1.[Ir]
InChIInChI=1S/C14H16N2O5.2C11H6F2N.Ir/c1-9(2)14(19)20-6-5-12(15)21-8-10-3-4-11(13(17)18)16-7-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7,15H,1,5-6,8H2,2H3,(H,17,18);2*1-4,6-7H;/q;2*-1;/b15-12+;;;
InChIKeyKJGUETDRVVEKAD-QLQDMIFISA-N
XLogP7.43
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.85
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
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CID 136013306
iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid
CID 140628687
bis(2,6-dimethoxy-3-pyridin-2-yl-4H-pyridin-4-ide);bis(2,6-dimethoxy-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);tetrakis(iridium);bis(6-methoxy-2-methyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(6-methoxy-2-methyl-3-pyridin-2-yl-4H-pyridin-4-ide);tetrakis(pyridine-2-carboxylic acid)
CID 157304481
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid
CID 158682098
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 159992137
4-Hydroxypent-3-en-2-one;bis(iridium);2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine;pyridine-2-carboxylic acid
CID 161331598
Carbon monoxide;dipyridin-2-ylmethanediol;methanol;nickel(2+);pyridine-2,5-dicarboxylate
CID 139197177
Oxidanium;dipyridin-2-ylmethanediol;nickel(2+);pyridine-2,5-dicarboxylate;dihydrate
CID 168354100
Iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid
CID 58401447
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(3,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
CID 58401607
2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid
CID 58401669

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid (CID 91866983) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[H]/N=C(\CCOC(=O)C(=C)C)OCc1ccc(C(=O)O)nc1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid?
The InChIKey is KJGUETDRVVEKAD-QLQDMIFISA-N. The full InChI is InChI=1S/C14H16N2O5.2C11H6F2N.Ir/c1-9(2)14(19)20-6-5-12(15)21-8-10-3-4-11(13(17)18)16-7-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7,15H,1,5-6,8H2,2H3,(H,17,18);2*1-4,6-7H;/q;2*-1;/b15-12+;;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid has a molecular weight of 864.85 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 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-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91866983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).