4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium

C16H13F2IrN2- — CID 58900839

IUPAC4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
SMILES[C-]#[N+]c1c(F)c[c-]c(-c2cc(C(C)(C)C)ccn2)c1F.[Ir]
InChIInChI=1S/C16H13F2N2.Ir/c1-16(2,3)10-7-8-20-13(9-10)11-5-6-12(17)15(19-4)14(11)18;/h6-9H,1-3H3;/q-1;
InChIKeyWCTZJCAKQCQFSB-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.67
Rot. Bonds1

About 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium

4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 58900839) has the molecular formula C16H13F2IrN2- and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
PubChem CID58900839
Molecular FormulaC16H13F2IrN2-
Molecular Weight463.51 g/mol
Exact Mass464.07
IUPAC Name4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
SMILES[C-]#[N+]c1c(F)c[c-]c(-c2cc(C(C)(C)C)ccn2)c1F.[Ir]
InChIInChI=1S/C16H13F2N2.Ir/c1-16(2,3)10-7-8-20-13(9-10)11-5-6-12(17)15(19-4)14(11)18;/h6-9H,1-3H3;/q-1;
InChIKeyWCTZJCAKQCQFSB-UHFFFAOYSA-N
XLogP4.67
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
CID 58880833
4-tert-butyl-2-(4-chloro-2-fluorophenyl)pyridine
CID 157299059
4-tert-butyl-2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-tert-butyl-2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
CID 59439796
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;carbanide;platinum(2+)
CID 10962043
4-tert-butyl-2-isocyanopyridine
CID 58909438
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(1,5-dimethylpyrazole-3-carboxylic acid);tetrakis(iridium)
CID 158525586
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;chlororhenium;methanone
CID 164886835
3-[6-[3-[6-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-2-pyridinyl]propyl]-2-pyridinyl]-2,6-difluorobenzene-4-ide-1-carbonitrile;platinum(2+)
CID 58004231
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;cerium(3+);tris((2,3,4,5,6-pentafluorophenyl)-trimethylsilylazanide)
CID 139184382
2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid
CID 168848334
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
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-6-methylpyridine);2,6-difluoro-3-(3-methyl-2-pyridinyl)-4H-pyridin-4-ide;bis(2,6-difluoro-3-(6-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);hexakis(iridium)
CID 158716710

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium (CID 58900839) is 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium is [C-]#[N+]c1c(F)c[c-]c(-c2cc(C(C)(C)C)ccn2)c1F.[Ir].
What is the InChIKey of 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is WCTZJCAKQCQFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N2.Ir/c1-16(2,3)10-7-8-20-13(9-10)11-5-6-12(17)15(19-4)14(11)18;/h6-9H,1-3H3;/q-1;.
What are the key properties of 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 463.51 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 58900839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).