bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid

C32H23F4IrN3O5-2 — CID 59847591

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid
SMILESCOCCOC(=O)c1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/2C11H6F2N.C10H11NO5.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-15-4-5-16-10(14)7-2-3-8(9(12)13)11-6-7;/h2*1-4,6-7H;2-3,6H,4-5H2,1H3,(H,12,13);/q2*-1;;
InChIKeyPLKHFRYXBHYIHN-UHFFFAOYSA-N
MW797.76 g/mol
LogP6.23
Rot. Bonds7

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid (PubChem CID 59847591) has the molecular formula C32H23F4IrN3O5-2 and a molecular weight of 797.76 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid
PubChem CID59847591
Molecular FormulaC32H23F4IrN3O5-2
Molecular Weight797.76 g/mol
Exact Mass798.12
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid
SMILESCOCCOC(=O)c1ccc(C(=O)O)nc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/2C11H6F2N.C10H11NO5.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-15-4-5-16-10(14)7-2-3-8(9(12)13)11-6-7;/h2*1-4,6-7H;2-3,6H,4-5H2,1H3,(H,12,13);/q2*-1;;
InChIKeyPLKHFRYXBHYIHN-UHFFFAOYSA-N
XLogP6.23
TPSA111.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.76
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 58997819
Iridium;2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
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-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(iridium);pyridine-2-carboxylic acid
CID 158682098
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
Bis(mu-hydroxido-kappa^2^O:O)bis[bis(5-carboxypyridine-2-carboxylato-kappa^2^N,O^2^)iron(III)] dihydrate
CID 139086153
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
Methyl 6-(2,2,2-trifluoroethoxymethyl)pyridine-3-carboxylate;[6-(2,2,2-trifluoroethoxymethyl)pyridin-3-yl]methanol
CID 159504895
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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid (CID 59847591) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid is COCCOC(=O)c1ccc(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-methoxyethoxycarbonyl)pyridine-2-carboxylic acid?
The InChIKey is PLKHFRYXBHYIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C10H11NO5.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-15-4-5-16-10(14)7-2-3-8(9(12)13)11-6-7;/h2*1-4,6-7H;2-3,6H,4-5H2,1H3,(H,12,13);/q2*-1;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;5-(2-methoxyethoxycarbonyl)pyridine-2-carboxylic acid has a molecular weight of 797.76 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyethoxycarbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 59847591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).