2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine

C29H20F2IrN2-2 — CID 168823050

IUPAC2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]ccc(F)c2F)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C12H8F2N.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-8-5-6-11(15-7-8)9-3-2-4-10(13)12(9)14;/h1-9,11-13H;2,4-7H,1H3;/q2*-1;/i;1D3;
InChIKeySBCFEAKSLYWQGN-ICMJTWPQSA-N
MW629.72 g/mol
LogP7.35
Rot. Bonds4

About 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine

2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine (PubChem CID 168823050) has the molecular formula C29H20F2IrN2-2 and a molecular weight of 629.72 g/mol. Its IUPAC name is 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
PubChem CID168823050
Molecular FormulaC29H20F2IrN2-2
Molecular Weight629.72 g/mol
Exact Mass630.14
IUPAC Name2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]ccc(F)c2F)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C12H8F2N.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-8-5-6-11(15-7-8)9-3-2-4-10(13)12(9)14;/h1-9,11-13H;2,4-7H,1H3;/q2*-1;/i;1D3;
InChIKeySBCFEAKSLYWQGN-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-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823000
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823077
iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine
CID 168823333
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823172
iridium;2-[3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)-[1,3]oxazolo[5,4-d][1,3]oxazole
CID 169044016
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522803
iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
CID 155602165
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261700
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-1-yl]silane
CID 155608578

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
The IUPAC name of 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine (CID 168823050) is 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine.
What is the SMILES notation for 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
The canonical SMILES for 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]ccc(F)c2F)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
The InChIKey is SBCFEAKSLYWQGN-ICMJTWPQSA-N. The full InChI is InChI=1S/C17H12N.C12H8F2N.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-8-5-6-11(15-7-8)9-3-2-4-10(13)12(9)14;/h1-9,11-13H;2,4-7H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
2-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-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-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine is sourced from PubChem (CID 168823050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).