4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

C44H40IrN2-2 — CID 166503401

IUPAC4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C1(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CC2CCC1CC2.[Ir]
InChIInChI=1S/C25H24N.C19H16N.Ir/c1-2-4-22(5-3-1)25-17-23(14-15-26-25)19-10-12-21(13-11-19)24-16-18-6-8-20(24)9-7-18;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h1-4,10-15,17-18,20,24H,6-9,16H2;3-9,11-13H,1-2H3;/q2*-1;/i24D;1D3,2D3;
InChIKeyCIKZDNGPHFYCQZ-UJQQPPAPSA-N
MW796.08 g/mol
LogP11.34
Rot. Bonds7

About 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine

4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 166503401) has the molecular formula C44H40IrN2-2 and a molecular weight of 796.08 g/mol. Its IUPAC name is 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
PubChem CID166503401
Molecular FormulaC44H40IrN2-2
Molecular Weight796.08 g/mol
Exact Mass796.33
IUPAC Name4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C1(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CC2CCC1CC2.[Ir]
InChIInChI=1S/C25H24N.C19H16N.Ir/c1-2-4-22(5-3-1)25-17-23(14-15-26-25)19-10-12-21(13-11-19)24-16-18-6-8-20(24)9-7-18;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h1-4,10-15,17-18,20,24H,6-9,16H2;3-9,11-13H,1-2H3;/q2*-1;/i24D;1D3,2D3;
InChIKeyCIKZDNGPHFYCQZ-UJQQPPAPSA-N
XLogP11.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.08
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;9-methyl-2-[2-(trideuteriomethyl)-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
CID 166503093
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
4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine
CID 166503402
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
4-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-2-phenylpyridine;4-[4-(1-deuteriocyclohexyl)phenyl]-2-phenylpyridine;pentakis(iridium(3+));tris(2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;tris(4-(4-methylphenyl)-2-phenylpyridine);2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;pentakis(2-phenylpyridine)
CID 161113243
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)pyridine;5-(dideuteriomethyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166503396
[(2E,4E)-3-[4-(1-deuteriocyclopentyl)phenyl]-5-phenylhexa-2,4-dienylidene]azanide;iridium(3+);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503234
iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162707675
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503227
2-(2,5-difluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenylpyridine
CID 168823077
iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-(trideuteriomethyl)-8-[4-[6-(trideuteriomethyl)naphthalen-2-yl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778976
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine (CID 166503401) is 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C1(c2ccc(-c3ccnc(-c4[c-]cccc4)c3)cc2)CC2CCC1CC2.[Ir].
What is the InChIKey of 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?
The InChIKey is CIKZDNGPHFYCQZ-UJQQPPAPSA-N. The full InChI is InChI=1S/C25H24N.C19H16N.Ir/c1-2-4-22(5-3-1)25-17-23(14-15-26-25)19-10-12-21(13-11-19)24-16-18-6-8-20(24)9-7-18;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h1-4,10-15,17-18,20,24H,6-9,16H2;3-9,11-13H,1-2H3;/q2*-1;/i24D;1D3,2D3;.
What are the key properties of 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine?
4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 796.08 g/mol, XLogP of 11.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-deuterio-2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166503401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).