iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline

C25H17IrN2O2- — CID 59015436

IUPACiridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline
SMILESO=C(O)c1nccc2ccccc12.[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)9-8-4-2-1-3-7(8)5-6-11-9;/h1-7,9-11H;1-6H,(H,12,13);/q-1;;
InChIKeyRDIFQNMBFBAQGP-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.63
Rot. Bonds2

About iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline

iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline (PubChem CID 59015436) has the molecular formula C25H17IrN2O2- and a molecular weight of 569.64 g/mol. Its IUPAC name is iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline
PubChem CID59015436
Molecular FormulaC25H17IrN2O2-
Molecular Weight569.64 g/mol
Exact Mass570.09
IUPAC Nameiridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline
SMILESO=C(O)c1nccc2ccccc12.[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)9-8-4-2-1-3-7(8)5-6-11-9;/h1-7,9-11H;1-6H,(H,12,13);/q-1;;
InChIKeyRDIFQNMBFBAQGP-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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Related Compounds

Isoquinoline-3-carboxylic acid
CID 124656
Isoquinoline-1-carboxylic acid
CID 68092
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
7-Fluoro-3-isoquinolinecarboxylic acid
CID 23087869
6-Fluoroisoquinoline-3-carboxylic acid
CID 68549725
5-Methylisoquinoline-1-carboxylic acid
CID 82405555
5-(Naphthalen-1-yl)picolinic acid
CID 53211461
2-[2,6-bis(1H-indol-3-yl)-4-pyridinyl]benzoic acid
CID 137635346
5-(2-Methylquinolin-4-yl)pyridine-2-carboxylic acid
CID 137636092
5-Quinolin-4-ylpyridine-2-carboxylic acid
CID 137646309
Hydron;isoquinoline-1-carboxylate
CID 174809341

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline?
The IUPAC name of iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline (CID 59015436) is iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline.
What is the SMILES notation for iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline?
The canonical SMILES for iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline is O=C(O)c1nccc2ccccc12.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline?
The InChIKey is RDIFQNMBFBAQGP-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)9-8-4-2-1-3-7(8)5-6-11-9;/h1-7,9-11H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline?
iridium;isoquinoline-1-carboxylic acid;1-phenylisoquinoline 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;isoquinoline-1-carboxylic acid;1-phenylisoquinoline is sourced from PubChem (CID 59015436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).