2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)

C27H24IrN2O4 — CID 170922925

IUPAC2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)
SMILESCC(=O)C=C(O)C(=O)O.[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C11H9N.C5H6O4.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3(6)2-4(7)5(8)9;/h2*1-9H;2,7H,1H3,(H,8,9);
InChIKeyOWNGFFLSLSPKSL-UHFFFAOYSA-N
MW632.72 g/mol
LogP5.60
Rot. Bonds4

About 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)

2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine) (PubChem CID 170922925) has the molecular formula C27H24IrN2O4 and a molecular weight of 632.72 g/mol. Its IUPAC name is 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)
PubChem CID170922925
Molecular FormulaC27H24IrN2O4
Molecular Weight632.72 g/mol
Exact Mass633.14
IUPAC Name2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)
SMILESCC(=O)C=C(O)C(=O)O.[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/2C11H9N.C5H6O4.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3(6)2-4(7)5(8)9;/h2*1-9H;2,7H,1H3,(H,8,9);
InChIKeyOWNGFFLSLSPKSL-UHFFFAOYSA-N
XLogP5.60
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine
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(Z)-4-hydroxypent-3-en-2-one;rhodium;2-(3H-thiophen-3-id-2-yl)pyridine
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(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
iridium;tris(2-[4-(4-methylphenyl)phenyl]pyridine)
CID 173084530
bis(iridium);tetrakis(4-pyridin-2-ylphenol)
CID 173084104

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)?
The IUPAC name of 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine) (CID 170922925) is 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine) is CC(=O)C=C(O)C(=O)O.[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)?
The InChIKey is OWNGFFLSLSPKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N.C5H6O4.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3(6)2-4(7)5(8)9;/h2*1-9H;2,7H,1H3,(H,8,9);.
What are the key properties of 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)?
2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine) has a molecular weight of 632.72 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 170922925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).