[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

C44H44IrN2OSi-2 — CID 162709139

IUPAC[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
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C26H20NO.C18H24NSi.Ir/c1-26(2,18-9-4-3-5-10-18)19-14-15-20-21-11-8-12-22(23-13-6-7-16-27-23)25(21)28-24(20)17-19;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-11,13-17H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeySSQAMAUTYULVLC-JYWWSJRKSA-N
MW841.18 g/mol
LogP11.30
Rot. Bonds7

About [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

[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 (PubChem CID 162709139) has the molecular formula C44H44IrN2OSi-2 and a molecular weight of 841.18 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162709139
Molecular FormulaC44H44IrN2OSi-2
Molecular Weight841.18 g/mol
Exact Mass841.31
IUPAC Name[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
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C26H20NO.C18H24NSi.Ir/c1-26(2,18-9-4-3-5-10-18)19-14-15-20-21-11-8-12-22(23-13-6-7-16-27-23)25(21)28-24(20)17-19;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-11,13-17H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;
InChIKeySSQAMAUTYULVLC-JYWWSJRKSA-N
XLogP11.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.18
LogP ≤ 511.30
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

iridium;4-(2-methylpropyl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 162710577
4-(2-deuteriopropan-2-yl)-2-(7-fluoro-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 164711626
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-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 169039054
[6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 162710288
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 162710240
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
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794
iridium;2-(2-phenylpropan-2-yl)-8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
CID 162708560
[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
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162708497
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-fluoro-8-[4-(2,4,6-trimethylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 164711832

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(c1ccccc1)c1ccc2c(c1)oc1c(-c3ccccn3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of [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?
The InChIKey is SSQAMAUTYULVLC-JYWWSJRKSA-N. The full InChI is InChI=1S/C26H20NO.C18H24NSi.Ir/c1-26(2,18-9-4-3-5-10-18)19-14-15-20-21-11-8-12-22(23-13-6-7-16-27-23)25(21)28-24(20)17-19;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-11,13-17H,1-2H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;.
What are the key properties of [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?
[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 has a molecular weight of 841.18 g/mol, XLogP of 11.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162709139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).