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

C36H28F4IrN4O6-2 — CID 91866181

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid
SMILESC=C(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C14H16N2O6.2C11H6F2N.Ir/c1-9(2)13(19)21-6-5-15-14(20)22-8-10-3-4-11(12(17)18)16-7-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7H,1,5-6,8H2,2H3,(H,15,20)(H,17,18);2*1-4,6-7H;/q;2*-1;
InChIKeyCLKOMEXEHRQYEJ-UHFFFAOYSA-N
MW880.85 g/mol
LogP6.78
Rot. Bonds9

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid (PubChem CID 91866181) has the molecular formula C36H28F4IrN4O6-2 and a molecular weight of 880.85 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid
PubChem CID91866181
Molecular FormulaC36H28F4IrN4O6-2
Molecular Weight880.85 g/mol
Exact Mass881.16
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid
SMILESC=C(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C14H16N2O6.2C11H6F2N.Ir/c1-9(2)13(19)21-6-5-15-14(20)22-8-10-3-4-11(12(17)18)16-7-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7H,1,5-6,8H2,2H3,(H,15,20)(H,17,18);2*1-4,6-7H;/q;2*-1;
InChIKeyCLKOMEXEHRQYEJ-UHFFFAOYSA-N
XLogP6.78
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.85
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid
CID 140628687
[4-(aminomethyl)-2-pyridinyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone;tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid;3-(trifluoromethyl)pyrrolidin-3-ol;dihydrochloride
CID 161755920
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
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carbonyloxidanium
CID 58420859
Bis(2-(3-tert-butyl-2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
CID 59346156
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]pyridine-2-carboxylic acid
CID 59748607
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
CID 59827188
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid
CID 59847591
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid
CID 91866183
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[3-(2-methylprop-2-enoyloxy)propanimidoyloxymethyl]pyridine-2-carboxylic acid
CID 91866983
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
CID 91867252

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid (CID 91866181) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid is C=C(C)C(=O)OCCNC(=O)OCc1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid?
The InChIKey is CLKOMEXEHRQYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6.2C11H6F2N.Ir/c1-9(2)13(19)21-6-5-15-14(20)22-8-10-3-4-11(12(17)18)16-7-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-4,7H,1,5-6,8H2,2H3,(H,15,20)(H,17,18);2*1-4,6-7H;/q;2*-1;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid has a molecular weight of 880.85 g/mol, XLogP of 6.78, 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-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxymethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91866181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).