[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium

C57H54IrN2OSi-2 — CID 166574427

IUPAC[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)cc(-c4ccccc4)c23)ncc1-c1ccccc1.[Ir]
InChIInChI=1S/C36H24NO.C21H30NSi.Ir/c1-24-20-33(37-23-32(24)27-16-9-4-10-17-27)29-18-11-19-30-35-31(26-14-7-3-8-15-26)21-28(22-34(35)38-36(29)30)25-12-5-2-6-13-25;1-15(2)18-13-19(22-14-20(18)23(6,7)8)16-9-11-17(12-10-16)21(3,4)5;/h2-17,19-23H,1H3;9,11-15H,1-8H3;/q2*-1;/i1D3;15D;
InChIKeyWFCIHMHVUUXUKD-RXHWZEEGSA-N
MW1007.40 g/mol
LogP15.27
Rot. Bonds8

About [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium

[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium (PubChem CID 166574427) has the molecular formula C57H54IrN2OSi-2 and a molecular weight of 1007.40 g/mol. Its IUPAC name is [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

Compound Name[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium
PubChem CID166574427
Molecular FormulaC57H54IrN2OSi-2
Molecular Weight1007.40 g/mol
Exact Mass1007.39
IUPAC Name[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)cc(-c4ccccc4)c23)ncc1-c1ccccc1.[Ir]
InChIInChI=1S/C36H24NO.C21H30NSi.Ir/c1-24-20-33(37-23-32(24)27-16-9-4-10-17-27)29-18-11-19-30-35-31(26-14-7-3-8-15-26)21-28(22-34(35)38-36(29)30)25-12-5-2-6-13-25;1-15(2)18-13-19(22-14-20(18)23(6,7)8)16-9-11-17(12-10-16)21(3,4)5;/h2-17,19-23H,1H3;9,11-15H,1-8H3;/q2*-1;/i1D3;15D;
InChIKeyWFCIHMHVUUXUKD-RXHWZEEGSA-N
XLogP15.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.40
LogP ≤ 515.27
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'}

Analyze [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium with MolForge

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Related Compounds

[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
CID 166574492
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 162709139
CID 176623920
CID 176623920
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 171436033
CID 176623969
CID 176623969
[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 166575629
4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 169038556
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166575600
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 164711932
2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-phenylpyridine;iridium;trimethyl-[6-[4-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162707338
iridium;4-pentan-3-yl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[6-(4-methyl-3-phenylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 166575463
CID 176873979
CID 176873979

Frequently Asked Questions

What is the IUPAC name of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium?
The IUPAC name of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium (CID 166574427) is [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium.
What is the SMILES notation for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium?
The canonical SMILES for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium is [2H]C(C)(C)c1cc(-c2[c-]cc(C(C)(C)C)cc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2cc(-c4ccccc4)cc(-c4ccccc4)c23)ncc1-c1ccccc1.[Ir].
What is the InChIKey of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium?
The InChIKey is WFCIHMHVUUXUKD-RXHWZEEGSA-N. The full InChI is InChI=1S/C36H24NO.C21H30NSi.Ir/c1-24-20-33(37-23-32(24)27-16-9-4-10-17-27)29-18-11-19-30-35-31(26-14-7-3-8-15-26)21-28(22-34(35)38-36(29)30)25-12-5-2-6-13-25;1-15(2)18-13-19(22-14-20(18)23(6,7)8)16-9-11-17(12-10-16)21(3,4)5;/h2-17,19-23H,1H3;9,11-15H,1-8H3;/q2*-1;/i1D3;15D;.
What are the key properties of [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium?
[6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium has a molecular weight of 1007.40 g/mol, XLogP of 15.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-tert-butylbenzene-6-id-1-yl)-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;2-(7,9-diphenyl-3H-dibenzofuran-3-id-4-yl)-5-phenyl-4-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 166574427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).