iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid

C32H22AgF3IrN4O2- — CID 157317764

IUPACiridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid
SMILESN#N.O=C(O)C(F)(F)F.[Ag].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C15H11N.C15H10N.C2HF3O2.Ag.Ir.N2/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3-2(4,5)1(6)7;;;1-2/h1-11H;1-7,9-11H;(H,6,7);;;/q;-1;;;;
InChIKeyAIHZGZPBYCCPJR-UHFFFAOYSA-N
MW851.63 g/mol
LogP8.26
Rot. Bonds2

About iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid

iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid (PubChem CID 157317764) has the molecular formula C32H22AgF3IrN4O2- and a molecular weight of 851.63 g/mol. Its IUPAC name is iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameiridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid
PubChem CID157317764
Molecular FormulaC32H22AgF3IrN4O2-
Molecular Weight851.63 g/mol
Exact Mass851.04
IUPAC Nameiridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid
SMILESN#N.O=C(O)C(F)(F)F.[Ag].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C15H11N.C15H10N.C2HF3O2.Ag.Ir.N2/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3-2(4,5)1(6)7;;;1-2/h1-11H;1-7,9-11H;(H,6,7);;;/q;-1;;;;
InChIKeyAIHZGZPBYCCPJR-UHFFFAOYSA-N
XLogP8.26
TPSA110.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.63
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(12Z)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 176423467
9-Phenyl-2,7-phenanthroline;2,2,2-trifluoroacetic acid
CID 117073619
9-(4-Phenylphenyl)-2,7-phenanthroline;2,2,2-trifluoroacetic acid
CID 117073620
2,2,2-Trifluoroacetic acid;9-[3-(trifluoromethyl)phenyl]-2,7-phenanthroline
CID 117073623
(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 15395548
1-(4-Fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
CID 58184658
iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937597
Iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
CID 58939600
Iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58983572
Iridium;2-phenylpyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986606
1-Hydroxyethylideneoxidanium;iridium;1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58986608

Frequently Asked Questions

What is the IUPAC name of iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid?
The IUPAC name of iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid (CID 157317764) is iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid.
What is the SMILES notation for iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid?
The canonical SMILES for iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid is N#N.O=C(O)C(F)(F)F.[Ag].[Ir].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(-c2nccc3ccccc23)cc1.
What is the InChIKey of iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid?
The InChIKey is AIHZGZPBYCCPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N.C15H10N.C2HF3O2.Ag.Ir.N2/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3-2(4,5)1(6)7;;;1-2/h1-11H;1-7,9-11H;(H,6,7);;;/q;-1;;;;.
What are the key properties of iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid?
iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid has a molecular weight of 851.63 g/mol, XLogP of 8.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;molecular nitrogen;1-phenylisoquinoline;1-phenylisoquinoline;silver;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157317764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).