iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid

C25H17IrN2O2- — CID 59015468

IUPACiridium;1-phenylisoquinoline;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C10H7NO2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-7,9-11H;1-6H,(H,12,13);/q-1;;
InChIKeyXEHCSOBAEFWYJI-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.63
Rot. Bonds2

About iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid

iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid (PubChem CID 59015468) has the molecular formula C25H17IrN2O2- and a molecular weight of 569.64 g/mol. Its IUPAC name is iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;1-phenylisoquinoline;quinoline-2-carboxylic acid
PubChem CID59015468
Molecular FormulaC25H17IrN2O2-
Molecular Weight569.64 g/mol
Exact Mass570.09
IUPAC Nameiridium;1-phenylisoquinoline;quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C10H7NO2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-7,9-11H;1-6H,(H,12,13);/q-1;;
InChIKeyXEHCSOBAEFWYJI-UHFFFAOYSA-N
XLogP5.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.64
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylisoquinoline;quinoline-2-carboxylic acid?
The IUPAC name of iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid (CID 59015468) is iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid.
What is the SMILES notation for iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid?
The canonical SMILES for iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid is O=C(O)c1ccc2ccccc2n1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid?
The InChIKey is XEHCSOBAEFWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C10H7NO2.Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-7,9-11H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid?
iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid has a molecular weight of 569.64 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenylisoquinoline;quinoline-2-carboxylic acid is sourced from PubChem (CID 59015468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).