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

C43H32IrN2O-2 — CID 162709522

IUPAC2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc(C([2H])([2H])c3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C31H22NO.C12H10N.Ir/c1-21-18-28(32-20-27(21)23-12-6-3-7-13-23)25-17-16-24(19-22-10-4-2-5-11-22)30-26-14-8-9-15-29(26)33-31(25)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-16,18,20H,19H2,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3,19D2;1D3;
InChIKeyICLSSCDQIUNSKM-SKHVAKKTSA-N
MW793.01 g/mol
LogP10.87
Rot. Bonds7

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

2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162709522) has the molecular formula C43H32IrN2O-2 and a molecular weight of 793.01 g/mol. Its IUPAC name is 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID162709522
Molecular FormulaC43H32IrN2O-2
Molecular Weight793.01 g/mol
Exact Mass793.27
IUPAC Name2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc(C([2H])([2H])c3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C31H22NO.C12H10N.Ir/c1-21-18-28(32-20-27(21)23-12-6-3-7-13-23)25-17-16-24(19-22-10-4-2-5-11-22)30-26-14-8-9-15-29(26)33-31(25)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-16,18,20H,19H2,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3,19D2;1D3;
InChIKeyICLSSCDQIUNSKM-SKHVAKKTSA-N
XLogP10.87
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 510.87
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

2-(1-benzyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 162707837
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
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
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-[3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propyl]-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164796923
iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574508
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(5-phenyl-9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 171051737
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707508
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577515
[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
iridium;2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577541

Frequently Asked Questions

What is the IUPAC name of 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 162709522) is 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2[c-]cc(C([2H])([2H])c3ccccc3)c3c2oc2ccccc23)ncc1-c1ccccc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is ICLSSCDQIUNSKM-SKHVAKKTSA-N. The full InChI is InChI=1S/C31H22NO.C12H10N.Ir/c1-21-18-28(32-20-27(21)23-12-6-3-7-13-23)25-17-16-24(19-22-10-4-2-5-11-22)30-26-14-8-9-15-29(26)33-31(25)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-16,18,20H,19H2,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3,19D2;1D3;.
What are the key properties of 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 793.01 g/mol, XLogP of 10.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162709522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).