2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)

C62H44IrN3O — CID 165148259

IUPAC2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc4oc5ccccc5c4c3)c2)nc1.[Ir+3]
InChIInChI=1S/C62H44N3O.Ir/c1-42-16-32-60(65-41-42)50-29-31-54(56(40-50)49-30-33-62-57(39-49)55-12-4-5-15-61(55)66-62)53-11-3-2-10-52(53)51-37-45(19-17-43-21-25-47(26-22-43)58-13-6-8-34-63-58)36-46(38-51)20-18-44-23-27-48(28-24-44)59-14-7-9-35-64-59;/h2-16,21-25,27,30-41H,17-20H2,1H3;/q-3;+3/i1D3;
InChIKeyZJRDENGABOIBBN-NIIDSAIPSA-N
MW1042.29 g/mol
LogP15.05
Rot. Bonds13

About 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (PubChem CID 165148259) has the molecular formula C62H44IrN3O and a molecular weight of 1042.29 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
PubChem CID165148259
Molecular FormulaC62H44IrN3O
Molecular Weight1042.29 g/mol
Exact Mass1042.33
IUPAC Name2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc4oc5ccccc5c4c3)c2)nc1.[Ir+3]
InChIInChI=1S/C62H44N3O.Ir/c1-42-16-32-60(65-41-42)50-29-31-54(56(40-50)49-30-33-62-57(39-49)55-12-4-5-15-61(55)66-62)53-11-3-2-10-52(53)51-37-45(19-17-43-21-25-47(26-22-43)58-13-6-8-34-63-58)36-46(38-51)20-18-44-23-27-48(28-24-44)59-14-7-9-35-64-59;/h2-16,21-25,27,30-41H,17-20H2,1H3;/q-3;+3/i1D3;
InChIKeyZJRDENGABOIBBN-NIIDSAIPSA-N
XLogP15.05
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.29
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) with MolForge

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Related Compounds

3-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[3,2-c]pyridine;iridium(3+)
CID 165148359
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-5-[5-(trideuteriomethyl)-2-pyridinyl]benzene-4-id-1-yl]phenyl]-2,5-difluorobenzonitrile;iridium(3+)
CID 169297637
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 165149173
4-[2-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-pyridin-2-ylbenzene-4-id-1-yl]benzonitrile;iridium(3+)
CID 169297658
4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)
CID 165148277
4-[2-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]phenyl]phenyl]-5-(5-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;iridium(3+)
CID 169297645
2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
CID 153458702
2-[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-methylpyridine;tris(iridium(3+));2-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine
CID 158219813
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)
CID 153458228
2-[4-[2-[3-[2-[4-[4-(4-dibenzofuran-3-ylphenyl)-2-pyridinyl]phenyl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]phenyl]ethyl]phenyl]-5-(trideuteriomethyl)pyridine
CID 165148195
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 166565448
4-(trideuteriomethyl)-2-[4-[2-[3-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]phenyl]ethyl]-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]-2-triphenylen-2-ylphenyl]phenyl]phenyl]ethyl]phenyl]pyridine
CID 165149274

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) (CID 165148259) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+).
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc4oc5ccccc5c4c3)c2)nc1.[Ir+3].
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?
The InChIKey is ZJRDENGABOIBBN-NIIDSAIPSA-N. The full InChI is InChI=1S/C62H44N3O.Ir/c1-42-16-32-60(65-41-42)50-29-31-54(56(40-50)49-30-33-62-57(39-49)55-12-4-5-15-61(55)66-62)53-11-3-2-10-52(53)51-37-45(19-17-43-21-25-47(26-22-43)58-13-6-8-34-63-58)36-46(38-51)20-18-44-23-27-48(28-24-44)59-14-7-9-35-64-59;/h2-16,21-25,27,30-41H,17-20H2,1H3;/q-3;+3/i1D3;.
What are the key properties of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)?
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) has a molecular weight of 1042.29 g/mol, XLogP of 15.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-dibenzofuran-2-ylbenzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+) is sourced from PubChem (CID 165148259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).