iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine

C39H36IrN3 — CID 59050560

IUPACiridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
SMILESCCCC(C)c1c[c-]c(-c2ccccn2)cc1.[CH2-]c1ccccc1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H18N.C12H10N.C11H8N.Ir/c1-3-6-13(2)14-8-10-15(11-9-14)16-7-4-5-12-17-16;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10,12-13H,3,6H2,1-2H3;2-9H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyLDVUZRUCGRMMAX-UHFFFAOYSA-N
MW738.96 g/mol
LogP9.93
Rot. Bonds6

About iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine

iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine (PubChem CID 59050560) has the molecular formula C39H36IrN3 and a molecular weight of 738.96 g/mol. Its IUPAC name is iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine.

Molecular Properties

Compound Nameiridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
PubChem CID59050560
Molecular FormulaC39H36IrN3
Molecular Weight738.96 g/mol
Exact Mass739.25
IUPAC Nameiridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
SMILESCCCC(C)c1c[c-]c(-c2ccccn2)cc1.[CH2-]c1ccccc1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H18N.C12H10N.C11H8N.Ir/c1-3-6-13(2)14-8-10-15(11-9-14)16-7-4-5-12-17-16;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10,12-13H,3,6H2,1-2H3;2-9H,1H2;1-6,8-9H;/q3*-1;+3
InChIKeyLDVUZRUCGRMMAX-UHFFFAOYSA-N
XLogP9.93
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.96
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
4-[2-(2,2-Dipyridin-3-ylethyl)phenyl]isoquinoline
CID 66829485
3-[1-Pyridin-3-yl-2-(2-pyridin-4-ylphenyl)ethyl]pyridine
CID 67264950
3-[2-(2,2-Dipyridin-3-ylethyl)phenyl]pyridine
CID 67265132
2-Phenyl-5,6-dihydro-pyrrolo[2,1-a]isoquinoline
CID 9549552
2-[1-[2-(2-pyrrolidin-1-ylethyl)-3H-inden-1-yl]ethyl]pyridine
CID 11099206
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2-[1-[2-(2-piperidin-1-ylethyl)-3H-inden-1-yl]ethyl]pyridine
CID 11759379
4-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline
CID 23350902
2-Methyl-1-[[2-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630599

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The IUPAC name of iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine (CID 59050560) is iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine.
What is the SMILES notation for iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The canonical SMILES for iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine is CCCC(C)c1c[c-]c(-c2ccccn2)cc1.[CH2-]c1ccccc1-c1ccccn1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?
The InChIKey is LDVUZRUCGRMMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N.C12H10N.C11H8N.Ir/c1-3-6-13(2)14-8-10-15(11-9-14)16-7-4-5-12-17-16;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-10,12-13H,3,6H2,1-2H3;2-9H,1H2;1-6,8-9H;/q3*-1;+3.
What are the key properties of iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine?
iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine has a molecular weight of 738.96 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(2-methanidylphenyl)pyridine;2-(4-pentan-2-ylbenzene-6-id-1-yl)pyridine;2-phenylpyridine is sourced from PubChem (CID 59050560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).