iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole

C24H17IrN5O2-2 — CID 58898340

IUPACiridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole
SMILESO=C(O)c1cccc(-c2[c-]cccc2)n1.[Ir].[c-]1c(-n2cccn2)cccc1-n1cccn1
InChIInChI=1S/C12H9N4.C12H8NO2.Ir/c1-4-11(15-8-2-6-13-15)10-12(5-1)16-9-3-7-14-16;14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9;/h1-9H;1-5,7-8H,(H,14,15);/q2*-1;
InChIKeyAVQJNIHBDBBMLB-UHFFFAOYSA-N
MW599.65 g/mol
LogP4.10
Rot. Bonds4

About iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole

iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole (PubChem CID 58898340) has the molecular formula C24H17IrN5O2-2 and a molecular weight of 599.65 g/mol. Its IUPAC name is iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole.

Molecular Properties

Compound Nameiridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole
PubChem CID58898340
Molecular FormulaC24H17IrN5O2-2
Molecular Weight599.65 g/mol
Exact Mass600.10
IUPAC Nameiridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole
SMILESO=C(O)c1cccc(-c2[c-]cccc2)n1.[Ir].[c-]1c(-n2cccn2)cccc1-n1cccn1
InChIInChI=1S/C12H9N4.C12H8NO2.Ir/c1-4-11(15-8-2-6-13-15)10-12(5-1)16-9-3-7-14-16;14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9;/h1-9H;1-5,7-8H,(H,14,15);/q2*-1;
InChIKeyAVQJNIHBDBBMLB-UHFFFAOYSA-N
XLogP4.10
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.65
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid
CID 58898333
N-phenyl-6-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyridin-2-amine;platinum(2+)
CID 58704209
2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
CID 158456624
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
carbanide;3,5-di(pyrazol-1-yl)-4H-pyridin-4-ide;iridium(3+);2-phenylpyridine
CID 58965563
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
bis(iridium);2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
CID 160529922
chloronickel;2,6-di(phenyl)pyridine
CID 153499161
iridium(3+);3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole;2-phenylpyridine;cyanide
CID 58965509
iridium;(9R)-9-phenyl-9-(6-phenyl-2-pyridinyl)indeno[2,1-b]pyridine;pyridine-2-carboxylic acid
CID 170514326
3,5-diphenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
CID 58991422
nickel;2-[6-(6-phenyl-2-pyridinyl)-2-pyridinyl]phenol
CID 153499066

Frequently Asked Questions

What is the IUPAC name of iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole?
The IUPAC name of iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole (CID 58898340) is iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole.
What is the SMILES notation for iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole?
The canonical SMILES for iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole is O=C(O)c1cccc(-c2[c-]cccc2)n1.[Ir].[c-]1c(-n2cccn2)cccc1-n1cccn1.
What is the InChIKey of iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole?
The InChIKey is AVQJNIHBDBBMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N4.C12H8NO2.Ir/c1-4-11(15-8-2-6-13-15)10-12(5-1)16-9-3-7-14-16;14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9;/h1-9H;1-5,7-8H,(H,14,15);/q2*-1;.
What are the key properties of iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole?
iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole has a molecular weight of 599.65 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole is sourced from PubChem (CID 58898340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).