iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid

C30H20IrN3O2- — CID 58947163

IUPACiridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1cc(-c2nccc3ccccc23)ccc1-c1nccc2ccccc12
InChIInChI=1S/C24H15N2.C6H5NO2.Ir/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;8-6(9)5-3-1-2-4-7-5;/h1-11,13-16H;1-4H,(H,8,9);/q-1;;
InChIKeyXDXSRXJCMLWMIH-UHFFFAOYSA-N
MW646.73 g/mol
LogP6.69
Rot. Bonds3

About iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid

iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid (PubChem CID 58947163) has the molecular formula C30H20IrN3O2- and a molecular weight of 646.73 g/mol. Its IUPAC name is iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid
PubChem CID58947163
Molecular FormulaC30H20IrN3O2-
Molecular Weight646.73 g/mol
Exact Mass647.12
IUPAC Nameiridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1cc(-c2nccc3ccccc23)ccc1-c1nccc2ccccc12
InChIInChI=1S/C24H15N2.C6H5NO2.Ir/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;8-6(9)5-3-1-2-4-7-5;/h1-11,13-16H;1-4H,(H,8,9);/q-1;;
InChIKeyXDXSRXJCMLWMIH-UHFFFAOYSA-N
XLogP6.69
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid?
The IUPAC name of iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid (CID 58947163) is iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1cc(-c2nccc3ccccc23)ccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid?
The InChIKey is XDXSRXJCMLWMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2.C6H5NO2.Ir/c1-3-7-21-17(5-1)13-15-25-23(21)19-9-11-20(12-10-19)24-22-8-4-2-6-18(22)14-16-26-24;8-6(9)5-3-1-2-4-7-5;/h1-11,13-16H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid?
iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid has a molecular weight of 646.73 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(4-isoquinolin-1-ylbenzene-5-id-1-yl)isoquinoline;pyridine-2-carboxylic acid is sourced from PubChem (CID 58947163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).