2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine

C36H27FIrN2-2 — CID 162707124

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILESCC(c1ccccc1)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C19H15FN.C17H12N.Ir/c1-14(15-5-3-2-4-6-15)17-9-12-19(21-13-17)16-7-10-18(20)11-8-16;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h2-7,9-14H,1H3;1-9,11-13H;/q2*-1;
InChIKeyXLPMDWYRDGZDHA-UHFFFAOYSA-N
MW698.84 g/mol
LogP9.05
Rot. Bonds5

About 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine

2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine (PubChem CID 162707124) has the molecular formula C36H27FIrN2-2 and a molecular weight of 698.84 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
PubChem CID162707124
Molecular FormulaC36H27FIrN2-2
Molecular Weight698.84 g/mol
Exact Mass699.18
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
SMILESCC(c1ccccc1)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/C19H15FN.C17H12N.Ir/c1-14(15-5-3-2-4-6-15)17-9-12-19(21-13-17)16-7-10-18(20)11-8-16;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h2-7,9-14H,1H3;1-9,11-13H;/q2*-1;
InChIKeyXLPMDWYRDGZDHA-UHFFFAOYSA-N
XLogP9.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 59.05
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

2,4-diphenylpyridine;iridium;iridium(3+);methanol;4-phenyl-2-phenylpyridine;tris(2-phenyl-5-propan-2-ylpyridine)
CID 160553096
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
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;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
iridium;2-phenyl-4-(1-phenylethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709837
2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylpyridine;iridium;2-phenylpyridine
CID 168821524
2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166577647
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-(2H-naphthalen-2-id-1-yl)-4-(1-phenylethyl)pyridine
CID 162707677
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
2-[4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 165148611

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine (CID 162707124) is 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine is CC(c1ccccc1)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
The InChIKey is XLPMDWYRDGZDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN.C17H12N.Ir/c1-14(15-5-3-2-4-6-15)17-9-12-19(21-13-17)16-7-10-18(20)11-8-16;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;/h2-7,9-14H,1H3;1-9,11-13H;/q2*-1;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine?
2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine has a molecular weight of 698.84 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(1-phenylethyl)pyridine;iridium;4-phenyl-2-phenylpyridine is sourced from PubChem (CID 162707124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).