2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine

C29H21FIrN2-2 — CID 168823000

IUPAC2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]c(F)ccc2)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C12H9FN.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;/h1-9,11-13H;2-6,8H,1H3;/q2*-1;/i;1D3;
InChIKeyPNWZHLOSEVMOLA-ICMJTWPQSA-N
MW611.73 g/mol
LogP7.21
Rot. Bonds4

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

2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine (PubChem CID 168823000) has the molecular formula C29H21FIrN2-2 and a molecular weight of 611.73 g/mol. Its IUPAC name is 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
PubChem CID168823000
Molecular FormulaC29H21FIrN2-2
Molecular Weight611.73 g/mol
Exact Mass612.15
IUPAC Name2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]c(F)ccc2)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1
InChIInChI=1S/C17H12N.C12H9FN.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;/h1-9,11-13H;2-6,8H,1H3;/q2*-1;/i;1D3;
InChIKeyPNWZHLOSEVMOLA-ICMJTWPQSA-N
XLogP7.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.73
LogP ≤ 57.21
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-(2,3-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine
CID 168823050
2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823077
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
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
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;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
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;7-phenyl-2-phenyl-[1]benzothiolo[2,3-d][1,3]thiazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164756834
5,6,10,10b-tetrahydroimidazo[2,1-a]isoquinoline-1,10-diide;2-(3-fluorobenzene-2-id-1-yl)-5-phenylpyridine;iridium(3+)
CID 168822099
iridium;4-(5-methyl-2-pyridinyl)benzene-5-ide-1,2,3-tricarbonitrile;5-phenyl-2-phenylpyridine
CID 168823333
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
The IUPAC name of 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine (CID 168823000) is 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine.
What is the SMILES notation for 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
The canonical SMILES for 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]c(F)ccc2)nc1.[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.
What is the InChIKey of 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
The InChIKey is PNWZHLOSEVMOLA-ICMJTWPQSA-N. The full InChI is InChI=1S/C17H12N.C12H9FN.Ir/c1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;/h1-9,11-13H;2-6,8H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine?
2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine has a molecular weight of 611.73 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorobenzene-2-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;5-phenyl-2-phenylpyridine is sourced from PubChem (CID 168823000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).