iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline

C29H19IrN2O2- — CID 59015456

IUPACiridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline
SMILESO=C(O)c1nccc2ccccc12.[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1
InChIInChI=1S/C19H12N.C10H7NO2.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-9,11-13H;1-6H,(H,12,13);/q-1;;
InChIKeyVNZATAIDNYAJPL-UHFFFAOYSA-N
MW619.70 g/mol
LogP6.79
Rot. Bonds2

About iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline

iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline (PubChem CID 59015456) has the molecular formula C29H19IrN2O2- and a molecular weight of 619.70 g/mol. Its IUPAC name is iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline.

Molecular Properties

Compound Nameiridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline
PubChem CID59015456
Molecular FormulaC29H19IrN2O2-
Molecular Weight619.70 g/mol
Exact Mass620.11
IUPAC Nameiridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline
SMILESO=C(O)c1nccc2ccccc12.[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1
InChIInChI=1S/C19H12N.C10H7NO2.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-9,11-13H;1-6H,(H,12,13);/q-1;;
InChIKeyVNZATAIDNYAJPL-UHFFFAOYSA-N
XLogP6.79
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline 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

2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
5-Phenylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253303
5-(2-Methylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57394444
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
2-[4-(2-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968108
2-[4-(4-Methyl-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145969747
2-(4-Pyridin-3-ylphenyl)quinoline-4-carboxylic acid
CID 145969925
9-Benzylpyrido[3,4-b]indole-3-carboxylic acid
CID 23112849
3-[[6-(1-Benzylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682146
2-(4-Pyridin-4-ylphenyl)quinoline-4-carboxylic acid
CID 145968095
1-benzyl-3-phenyl-5-(1H-pyrrol-1-yl)-1H-indole-2-carboxylic acid
CID 11486167
8-(Naphthalen-1-Yl)-6-(1h-Pyrrol-2-Yl)quinoline-2-Carboxylic Acid
CID 44208411

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline?
The IUPAC name of iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline (CID 59015456) is iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline.
What is the SMILES notation for iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline?
The canonical SMILES for iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline is O=C(O)c1nccc2ccccc12.[Ir].[c-]1cc2ccccc2cc1-c1ccc2ccccc2n1.
What is the InChIKey of iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline?
The InChIKey is VNZATAIDNYAJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N.C10H7NO2.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-12-11-15-6-3-4-8-18(15)20-19;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-9,11-13H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline?
iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline has a molecular weight of 619.70 g/mol, XLogP of 6.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;isoquinoline-1-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)quinoline is sourced from PubChem (CID 59015456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).