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

C47H42IrN2OSi-2 — CID 162708526

IUPAC2-[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
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc3oc4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc4c3c2)ncc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C26H20NO.C21H22NSi.Ir/c1-16-11-21-22-14-20(9-10-25(22)28-26(21)13-17(16)2)24-12-18(3)23(15-27-24)19-7-5-4-6-8-19;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h4-8,10-15H,1-3H3;4-12,15-16H,14H2,1-3H3;/q2*-1;/i1D3,2D3,3D3;14D2;
InChIKeyNEWUZWWFCUPIEE-VMYKWJCHSA-N
MW882.24 g/mol
LogP11.72
Rot. Bonds9

About 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

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 (PubChem CID 162708526) has the molecular formula C47H42IrN2OSi-2 and a molecular weight of 882.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162708526
Molecular FormulaC47H42IrN2OSi-2
Molecular Weight882.24 g/mol
Exact Mass882.34
IUPAC Name2-[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
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc3oc4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc4c3c2)ncc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C26H20NO.C21H22NSi.Ir/c1-16-11-21-22-14-20(9-10-25(22)28-26(21)13-17(16)2)24-12-18(3)23(15-27-24)19-7-5-4-6-8-19;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h4-8,10-15H,1-3H3;4-12,15-16H,14H2,1-3H3;/q2*-1;/i1D3,2D3,3D3;14D2;
InChIKeyNEWUZWWFCUPIEE-VMYKWJCHSA-N
XLogP11.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.24
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707508
2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709522
iridium;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;5-phenyl-2-phenyl-4-(trideuteriomethyl)pyridine
CID 153412555
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;4-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578426
4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162707969
2-(3-benzyl-4-methylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 162709141
2-[3-[dideuterio(phenyl)methyl]-4-phenylbenzene-6-id-1-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709659
2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162708437
iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412535
iridium;2-phenylpyridine;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-phenyl-3-pyridinyl]silane
CID 162498244

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc(-c2[c-]cc3oc4cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc4c3c2)ncc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of 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?
The InChIKey is NEWUZWWFCUPIEE-VMYKWJCHSA-N. The full InChI is InChI=1S/C26H20NO.C21H22NSi.Ir/c1-16-11-21-22-14-20(9-10-25(22)28-26(21)13-17(16)2)24-12-18(3)23(15-27-24)19-7-5-4-6-8-19;1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;/h4-8,10-15H,1-3H3;4-12,15-16H,14H2,1-3H3;/q2*-1;/i1D3,2D3,3D3;14D2;.
What are the key properties of 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?
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 has a molecular weight of 882.24 g/mol, XLogP of 11.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162708526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).