2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol

C16H18F2IrNO2- — CID 20746437

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C11H6F2N.C5H12O2.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(6)3-5(2)7;/h1-4,6-7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDMDJBKGVBNYSFO-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.96
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol (PubChem CID 20746437) has the molecular formula C16H18F2IrNO2- and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol
PubChem CID20746437
Molecular FormulaC16H18F2IrNO2-
Molecular Weight486.54 g/mol
Exact Mass487.09
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir]
InChIInChI=1S/C11H6F2N.C5H12O2.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(6)3-5(2)7;/h1-4,6-7H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyDMDJBKGVBNYSFO-UHFFFAOYSA-N
XLogP2.96
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol (CID 20746437) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol?
The InChIKey is DMDJBKGVBNYSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.C5H12O2.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-4(6)3-5(2)7;/h1-4,6-7H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol has a molecular weight of 486.54 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;pentane-2,4-diol is sourced from PubChem (CID 20746437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).