4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C37H36F2IrN2OSi-2 — CID 164712072

IUPAC4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)c3c2oc2cc(F)ccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C21H16F2NO.C16H20NSi.Ir/c1-21(2,3)12-8-9-24-17(10-12)14-6-7-16(23)19-15-5-4-13(22)11-18(15)25-20(14)19;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h4-5,7-11H,1-3H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;
InChIKeyCPPVHTGRBIJSTJ-RUHQGNAASA-N
MW789.04 g/mol
LogP9.73
Rot. Bonds5

About 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 164712072) has the molecular formula C37H36F2IrN2OSi-2 and a molecular weight of 789.04 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

Compound Name4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
PubChem CID164712072
Molecular FormulaC37H36F2IrN2OSi-2
Molecular Weight789.04 g/mol
Exact Mass789.26
IUPAC Name4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
SMILESCC(C)(C)c1ccnc(-c2[c-]cc(F)c3c2oc2cc(F)ccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C21H16F2NO.C16H20NSi.Ir/c1-21(2,3)12-8-9-24-17(10-12)14-6-7-16(23)19-15-5-4-13(22)11-18(15)25-20(14)19;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h4-5,7-11H,1-3H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;
InChIKeyCPPVHTGRBIJSTJ-RUHQGNAASA-N
XLogP9.73
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 59.73
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-tert-butyl-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711779
8-(4-tert-butyl-2-pyridinyl)-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711947
4-(2-deuteriopropan-2-yl)-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 164712901
4-(2-deuteriopropan-2-yl)-2-(1-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 164712661
4-tert-butyl-2-(6-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164712458
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
3-fluoro-8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711689
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
CID 176873897
CID 176873897
4-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)silane
CID 164712176
4-(2-deuteriopropan-2-yl)-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712742
iridium;3-[1-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162709282

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The IUPAC name of 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 164712072) is 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.
What is the SMILES notation for 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The canonical SMILES for 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is CC(C)(C)c1ccnc(-c2[c-]cc(F)c3c2oc2cc(F)ccc23)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The InChIKey is CPPVHTGRBIJSTJ-RUHQGNAASA-N. The full InChI is InChI=1S/C21H16F2NO.C16H20NSi.Ir/c1-21(2,3)12-8-9-24-17(10-12)14-6-7-16(23)19-15-5-4-13(22)11-18(15)25-20(14)19;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h4-5,7-11H,1-3H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 789.04 g/mol, XLogP of 9.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,7-difluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 164712072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).