4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine

C37H30IrN2-2 — CID 162707508

IUPAC4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])c1ccccc1.[Ir]
InChIInChI=1S/C19H16N.C18H14N.Ir/c1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;1-14-13-19-18(16-10-6-3-7-11-16)12-17(14)15-8-4-2-5-9-15;/h2-10,13-14H,12H2,1H3;2-10,12-13H,1H3;/q2*-1;/i1D3,12D2;1D3;
InChIKeyDUQZTYDUDDXAQF-MENSMTKSSA-N
MW702.93 g/mol
LogP8.97
Rot. Bonds7

About 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine

4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162707508) has the molecular formula C37H30IrN2-2 and a molecular weight of 702.93 g/mol. Its IUPAC name is 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID162707508
Molecular FormulaC37H30IrN2-2
Molecular Weight702.93 g/mol
Exact Mass703.26
IUPAC Name4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])c1ccccc1.[Ir]
InChIInChI=1S/C19H16N.C18H14N.Ir/c1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;1-14-13-19-18(16-10-6-3-7-11-16)12-17(14)15-8-4-2-5-9-15;/h2-10,13-14H,12H2,1H3;2-10,12-13H,1H3;/q2*-1;/i1D3,12D2;1D3;
InChIKeyDUQZTYDUDDXAQF-MENSMTKSSA-N
XLogP8.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.93
LogP ≤ 58.97
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

iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412535
iridium;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;5-phenyl-2-phenyl-4-(trideuteriomethyl)pyridine
CID 153412555
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 170655069
2-[7,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-2-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162708526
[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2,3-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyrazin-7-ide
CID 162710155
4-[dideuterio(phenyl)methyl]-5-phenyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162708287
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
carbanide;4-fluoro-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 168794119
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
CID 169017950
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;[6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708829
2-[3-[dideuterio(phenyl)methyl]-4-phenylbenzene-6-id-1-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709659
2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709522

Frequently Asked Questions

What is the IUPAC name of 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine (CID 162707508) is 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])([2H])c1ccccc1.[Ir].
What is the InChIKey of 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is DUQZTYDUDDXAQF-MENSMTKSSA-N. The full InChI is InChI=1S/C19H16N.C18H14N.Ir/c1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;1-14-13-19-18(16-10-6-3-7-11-16)12-17(14)15-8-4-2-5-9-15;/h2-10,13-14H,12H2,1H3;2-10,12-13H,1H3;/q2*-1;/i1D3,12D2;1D3;.
What are the key properties of 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine?
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 702.93 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162707508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).