iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline

C25H17IrN2O2- — CID 59015442

IUPACiridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline
SMILESO=C(O)c1cc2ccccc2cn1.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C10H7NO2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6,8-11H;1-6H,(H,12,13);/q-1;;
InChIKeyBTGRZFZMKYPSMW-UHFFFAOYSA-N
MW569.64 g/mol
LogP5.63
Rot. Bonds2

About iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline

iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline (PubChem CID 59015442) has the molecular formula C25H17IrN2O2- and a molecular weight of 569.64 g/mol. Its IUPAC name is iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline
PubChem CID59015442
Molecular FormulaC25H17IrN2O2-
Molecular Weight569.64 g/mol
Exact Mass570.09
IUPAC Nameiridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline
SMILESO=C(O)c1cc2ccccc2cn1.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/C15H10N.C10H7NO2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6,8-11H;1-6H,(H,12,13);/q-1;;
InChIKeyBTGRZFZMKYPSMW-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
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
8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridine-2-carboxylic acid
CID 118660735
3-Isoquinolinecarboxylic acid hydrate
CID 2736704
6-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 122178107
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
9-Benzylpyrido[3,4-b]indole-3-carboxylic acid
CID 23112849
7-Fluoro-3-isoquinolinecarboxylic acid
CID 23087869
[3,3'-Bipyridine]-6-carboxylic acid
CID 46316070

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline?
The IUPAC name of iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline (CID 59015442) is iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline.
What is the SMILES notation for iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline?
The canonical SMILES for iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline is O=C(O)c1cc2ccccc2cn1.[Ir].[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline?
The InChIKey is BTGRZFZMKYPSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C10H7NO2.Ir/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6,8-11H;1-6H,(H,12,13);/q-1;;.
What are the key properties of iridium;isoquinoline-3-carboxylic acid;3-phenylisoquinoline?
iridium;isoquinoline-3-carboxylic acid;3-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-3-carboxylic acid;3-phenylisoquinoline is sourced from PubChem (CID 59015442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).