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

C25H17IrN2O2- — CID 59015411

IUPACiridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine
SMILESO=C(O)c1cc2ccccc2cn1.[Ir].[c-]1cc2ccccc2cc1-c1ccccn1
InChIInChI=1S/C15H10N.C10H7NO2.Ir/c1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-8,10-11H;1-6H,(H,12,13);/q-1;;
InChIKeyWKIFRJHNVLOIQY-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.63
Rot. Bonds2

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

iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine (PubChem CID 59015411) has the molecular formula C25H17IrN2O2- and a molecular weight of 569.64 g/mol. Its IUPAC name is iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine.

Molecular Properties

Compound Nameiridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine
PubChem CID59015411
Molecular FormulaC25H17IrN2O2-
Molecular Weight569.64 g/mol
Exact Mass570.09
IUPAC Nameiridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine
SMILESO=C(O)c1cc2ccccc2cn1.[Ir].[c-]1cc2ccccc2cc1-c1ccccn1
InChIInChI=1S/C15H10N.C10H7NO2.Ir/c1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-8,10-11H;1-6H,(H,12,13);/q-1;;
InChIKeyWKIFRJHNVLOIQY-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
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
1,6-Naphthyridine-2-carboxylic acid
CID 735908
[3,4'-Bipyridine]-2'-carboxylic acid
CID 46316068
Isoquinoline-3-carboxylate
CID 6932021
7-Fluoro-3-isoquinolinecarboxylic acid
CID 23087869
[3,3'-Bipyridine]-6-carboxylic acid
CID 46316070
6-Fluoroisoquinoline-3-carboxylic acid
CID 68549725
5-Methylisoquinoline-1-carboxylic acid
CID 82405555

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine?
The IUPAC name of iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine (CID 59015411) is iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine.
What is the SMILES notation for iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine?
The canonical SMILES for iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine is O=C(O)c1cc2ccccc2cn1.[Ir].[c-]1cc2ccccc2cc1-c1ccccn1.
What is the InChIKey of iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine?
The InChIKey is WKIFRJHNVLOIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C10H7NO2.Ir/c1-2-6-13-11-14(9-8-12(13)5-1)15-7-3-4-10-16-15;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-8,10-11H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine?
iridium;isoquinoline-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine 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-3-carboxylic acid;2-(3H-naphthalen-3-id-2-yl)pyridine is sourced from PubChem (CID 59015411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).