iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid

C25H26IrN5O2- — CID 91867285

IUPACiridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid
SMILESCN1CCN=C1c1[c-]cccc1.O=C(O)c1ccccn1.[Ir].c1ccc(C2=NCCN2)cc1
InChIInChI=1S/C10H11N2.C9H10N2.C6H5NO2.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-4-8(5-3-1)9-10-6-7-11-9;8-6(9)5-3-1-2-4-7-5;/h2-5H,7-8H2,1H3;1-5H,6-7H2,(H,10,11);1-4H,(H,8,9);/q-1;;;
InChIKeyWJGLVGKTFYVMLU-UHFFFAOYSA-N
MW620.73 g/mol
LogP2.99
Rot. Bonds3

About iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid

iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid (PubChem CID 91867285) has the molecular formula C25H26IrN5O2- and a molecular weight of 620.73 g/mol. Its IUPAC name is iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid
PubChem CID91867285
Molecular FormulaC25H26IrN5O2-
Molecular Weight620.73 g/mol
Exact Mass621.17
IUPAC Nameiridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid
SMILESCN1CCN=C1c1[c-]cccc1.O=C(O)c1ccccn1.[Ir].c1ccc(C2=NCCN2)cc1
InChIInChI=1S/C10H11N2.C9H10N2.C6H5NO2.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-4-8(5-3-1)9-10-6-7-11-9;8-6(9)5-3-1-2-4-7-5;/h2-5H,7-8H2,1H3;1-5H,6-7H2,(H,10,11);1-4H,(H,8,9);/q-1;;;
InChIKeyWJGLVGKTFYVMLU-UHFFFAOYSA-N
XLogP2.99
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 57596140
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Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid?
The IUPAC name of iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid (CID 91867285) is iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid is CN1CCN=C1c1[c-]cccc1.O=C(O)c1ccccn1.[Ir].c1ccc(C2=NCCN2)cc1.
What is the InChIKey of iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid?
The InChIKey is WJGLVGKTFYVMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2.C9H10N2.C6H5NO2.Ir/c1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-4-8(5-3-1)9-10-6-7-11-9;8-6(9)5-3-1-2-4-7-5;/h2-5H,7-8H2,1H3;1-5H,6-7H2,(H,10,11);1-4H,(H,8,9);/q-1;;;.
What are the key properties of iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid?
iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid has a molecular weight of 620.73 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-2-phenyl-4,5-dihydroimidazole;2-phenyl-4,5-dihydro-1H-imidazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 91867285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).