4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine

C42H40IrN2-2 — CID 166503156

IUPAC4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2[CH2-])nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C22H22N.C20H18N.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-14-9-10-20(21-13-14)19-12-18(15(2)11-16(19)3)17-7-5-4-6-8-17;/h4-7,9-15H,16H2,1-3H3;4-13H,3H2,1-2H3;/q2*-1;/i16D2;1D3,2D3;
InChIKeyNOBSPDRRYWBFTF-DHDVMREVSA-N
MW773.06 g/mol
LogP11.02
Rot. Bonds7

About 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine (PubChem CID 166503156) has the molecular formula C42H40IrN2-2 and a molecular weight of 773.06 g/mol. Its IUPAC name is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
PubChem CID166503156
Molecular FormulaC42H40IrN2-2
Molecular Weight773.06 g/mol
Exact Mass773.33
IUPAC Name4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2[CH2-])nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir]
InChIInChI=1S/C22H22N.C20H18N.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-14-9-10-20(21-13-14)19-12-18(15(2)11-16(19)3)17-7-5-4-6-8-17;/h4-7,9-15H,16H2,1-3H3;4-13H,3H2,1-2H3;/q2*-1;/i16D2;1D3,2D3;
InChIKeyNOBSPDRRYWBFTF-DHDVMREVSA-N
XLogP11.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.06
LogP ≤ 511.02
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

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166502963
2-[5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-methanidyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 166502997
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-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]quinolin-9-ide
CID 172522995
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
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522504
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
6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503332
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 166502922
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 166502931
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine?
The IUPAC name of 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) is 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2cc(-c3ccccc3)c(C([2H])([2H])[2H])cc2[CH2-])nc1.[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1)C(C)(C)C.[Ir].
What is the InChIKey of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine?
The InChIKey is NOBSPDRRYWBFTF-DHDVMREVSA-N. The full InChI is InChI=1S/C22H22N.C20H18N.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-14-9-10-20(21-13-14)19-12-18(15(2)11-16(19)3)17-7-5-4-6-8-17;/h4-7,9-15H,16H2,1-3H3;4-13H,3H2,1-2H3;/q2*-1;/i16D2;1D3,2D3;.
What are the key properties of 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine?
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine has a molecular weight of 773.06 g/mol, XLogP of 11.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 166503156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).