5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol

C18H25FIrNO2- — CID 166010870

IUPAC5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol
SMILESCO.CO.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir]
InChIInChI=1S/C16H17FN.2CH4O.Ir/c1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;2*1-2;/h5-6,8-10H,1-4H3;2*2H,1H3;/q-1;;;/i1D3;;;
InChIKeyZYCXCZRWFQVQPV-AGUGZIQGSA-N
MW501.64 g/mol
LogP3.51
Rot. Bonds2

About 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol

5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol (PubChem CID 166010870) has the molecular formula C18H25FIrNO2- and a molecular weight of 501.64 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol.

Molecular Properties

Compound Name5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol
PubChem CID166010870
Molecular FormulaC18H25FIrNO2-
Molecular Weight501.64 g/mol
Exact Mass502.17
IUPAC Name5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol
SMILESCO.CO.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir]
InChIInChI=1S/C16H17FN.2CH4O.Ir/c1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;2*1-2;/h5-6,8-10H,1-4H3;2*2H,1H3;/q-1;;;/i1D3;;;
InChIKeyZYCXCZRWFQVQPV-AGUGZIQGSA-N
XLogP3.51
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 164825418
5-tert-butyl-2-[4-(trideuteriomethyl)phenyl]pyridine
CID 157182456
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-d]pyridazine;iridium
CID 164826835
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-7-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridazine;iridium
CID 164825821
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium
CID 164827208
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoline;iridium
CID 164826537
7-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 164825914
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-phenylimidazo[4,5-b]pyridine;iridium
CID 164826922
CID 164827366
CID 164827366
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-7-methyl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-b]pyridine;iridium
CID 164826118
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium
CID 164825614
7-tert-butyl-3-[2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]pyridine;5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 164827365

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol?
The IUPAC name of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol (CID 166010870) is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol.
What is the SMILES notation for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol?
The canonical SMILES for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol is CO.CO.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir].
What is the InChIKey of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol?
The InChIKey is ZYCXCZRWFQVQPV-AGUGZIQGSA-N. The full InChI is InChI=1S/C16H17FN.2CH4O.Ir/c1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;2*1-2;/h5-6,8-10H,1-4H3;2*2H,1H3;/q-1;;;/i1D3;;;.
What are the key properties of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol?
5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol has a molecular weight of 501.64 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;methanol is sourced from PubChem (CID 166010870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).