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

C12H5F2IrN2- — CID 58880833

IUPAC2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
SMILES[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir]
InChIInChI=1S/C12H5F2N2.Ir/c1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;/h2-4,6-7H;/q-1;
InChIKeyCZWMLCYVVQMKQK-UHFFFAOYSA-N
MW407.40 g/mol
LogP3.38
Rot. Bonds1

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

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium (PubChem CID 58880833) has the molecular formula C12H5F2IrN2- and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
PubChem CID58880833
Molecular FormulaC12H5F2IrN2-
Molecular Weight407.40 g/mol
Exact Mass408.01
IUPAC Name2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
SMILES[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir]
InChIInChI=1S/C12H5F2N2.Ir/c1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;/h2-4,6-7H;/q-1;
InChIKeyCZWMLCYVVQMKQK-UHFFFAOYSA-N
XLogP3.38
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.38
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

4-tert-butyl-2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium
CID 58900839
2-[2,4-difluoro-3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 58880821
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
2-(2-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 21044153
2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;iridium
CID 177432309
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
(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-trimethylsilane;iridium;pyridine-2-carboxylic acid
CID 140743566
bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium;pyridine-2-carboxylic acid
CID 172916060
carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;platinum
CID 21044191
(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-trimethylsilane;2-(4,5-dimethylimidazol-3-id-2-yl)pyridine;iridium
CID 140743570
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tris(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);hexakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 161076544
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 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium (CID 58880833) is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium is [C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].
What is the InChIKey of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is CZWMLCYVVQMKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F2N2.Ir/c1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;/h2-4,6-7H;/q-1;.
What are the key properties of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium?
2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 407.40 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 58880833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).