4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine

C44H33FIrN2O-2 — CID 162710409

IUPAC4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2oc2cc(C)ccc23)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc(-c3ccc(F)cc3)c2)cc1C([2H])([2H])c1ccccc1.[Ir]
InChIInChI=1S/C25H19FN.C19H14NO.Ir/c1-18-17-27-25(16-23(18)14-19-6-3-2-4-7-19)22-9-5-8-21(15-22)20-10-12-24(26)13-11-20;1-12-6-8-14-15-4-3-5-16(19(15)21-18(14)10-12)17-9-7-13(2)11-20-17;/h2-8,10-13,15-17H,14H2,1H3;3-4,6-11H,1-2H3;/q2*-1;/i1D3,14D2;2D3;
InChIKeyHSUXQSIGNXJSOS-MIGLULNFSA-N
MW825.02 g/mol
LogP11.32
Rot. Bonds7

About 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine

4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 162710409) has the molecular formula C44H33FIrN2O-2 and a molecular weight of 825.02 g/mol. Its IUPAC name is 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine
PubChem CID162710409
Molecular FormulaC44H33FIrN2O-2
Molecular Weight825.02 g/mol
Exact Mass825.27
IUPAC Name4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2oc2cc(C)ccc23)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc(-c3ccc(F)cc3)c2)cc1C([2H])([2H])c1ccccc1.[Ir]
InChIInChI=1S/C25H19FN.C19H14NO.Ir/c1-18-17-27-25(16-23(18)14-19-6-3-2-4-7-19)22-9-5-8-21(15-22)20-10-12-24(26)13-11-20;1-12-6-8-14-15-4-3-5-16(19(15)21-18(14)10-12)17-9-7-13(2)11-20-17;/h2-8,10-13,15-17H,14H2,1H3;3-4,6-11H,1-2H3;/q2*-1;/i1D3,14D2;2D3;
InChIKeyHSUXQSIGNXJSOS-MIGLULNFSA-N
XLogP11.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;[6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708829
4-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708430
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
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
iridium;4-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686775
4-[dideuterio(phenyl)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166574983
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452702
CID 162707324
CID 162707324
4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 171731144
CID 162708613
CID 162708613
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854

Frequently Asked Questions

What is the IUPAC name of 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine (CID 162710409) is 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2oc2cc(C)ccc23)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc(-c3ccc(F)cc3)c2)cc1C([2H])([2H])c1ccccc1.[Ir].
What is the InChIKey of 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine?
The InChIKey is HSUXQSIGNXJSOS-MIGLULNFSA-N. The full InChI is InChI=1S/C25H19FN.C19H14NO.Ir/c1-18-17-27-25(16-23(18)14-19-6-3-2-4-7-19)22-9-5-8-21(15-22)20-10-12-24(26)13-11-20;1-12-6-8-14-15-4-3-5-16(19(15)21-18(14)10-12)17-9-7-13(2)11-20-17;/h2-8,10-13,15-17H,14H2,1H3;3-4,6-11H,1-2H3;/q2*-1;/i1D3,14D2;2D3;.
What are the key properties of 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine?
4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 825.02 g/mol, XLogP of 11.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162710409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).