2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine

C29H20F2IrN2-2 — CID 168823077

IUPAC2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]c(F)ccc2F)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C17H12N.C12H8F2N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-8-2-5-12(15-7-8)10-6-9(13)3-4-11(10)14;/h1-9,11-13H;2-5,7H,1H3;/q2*-1;/i;1D3;
InChIKeyAJPKNXZNHOXKGZ-ICMJTWPQSA-N
MW629.72 g/mol
LogP7.35
Rot. Bonds4

About 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine

2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine (PubChem CID 168823077) has the molecular formula C29H20F2IrN2-2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
PubChem CID168823077
Molecular FormulaC29H20F2IrN2-2
Molecular Weight629.72 g/mol
Exact Mass630.14
IUPAC Name2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]c(F)ccc2F)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C17H12N.C12H8F2N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-8-2-5-12(15-7-8)10-6-9(13)3-4-11(10)14;/h1-9,11-13H;2-5,7H,1H3;/q2*-1;/i;1D3;
InChIKeyAJPKNXZNHOXKGZ-ICMJTWPQSA-N
XLogP7.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-difluorobenzene-6-id-1-yl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823015
2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823000
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823050
5-(4-fluoro-2-methylphenyl)-2-phenylpyridine;tris(iridium);4-(4-methylphenyl)-2-phenylpyridine;tris(5-methyl-2-phenylpyridine);4-phenyl-2-phenylpyridine
CID 158360388
iridium;5-methyl-2-[2,3,4-tris(fluoromethyl)benzene-6-id-1-yl]pyridine;4-phenyl-2-phenylpyridine
CID 168823026
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
iridium;2-phenylpyridine;4-phenyl-2-(2,4,5-trifluorobenzene-6-id-1-yl)pyridine
CID 168821993
iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166503156
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
carbanide;4-fluoro-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 168794119

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The IUPAC name of 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine (CID 168823077) is 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine.
What is the SMILES notation for 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The canonical SMILES for 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]c(F)ccc2F)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The InChIKey is AJPKNXZNHOXKGZ-ICMJTWPQSA-N. The full InChI is InChI=1S/C17H12N.C12H8F2N.Ir/c1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-8-2-5-12(15-7-8)10-6-9(13)3-4-11(10)14;/h1-9,11-13H;2-5,7H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine has a molecular weight of 629.72 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 168823077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).