bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate

C26H18B2F8FeN10 — CID 139158173

IUPACbis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate
SMILESC#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/2C13H9N5.2BF4.Fe/c2*1-2-11-9-12(17-7-3-5-14-17)16-13(10-11)18-8-4-6-15-18;2*2-1(3,4)5;/h2*1,3-10H;;;/q;;2*-1;+2
InChIKeyNKHCZLSQBJMCCS-UHFFFAOYSA-N
MW699.95 g/mol
LogP5.47
Rot. Bonds4

About bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate

bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate (PubChem CID 139158173) has the molecular formula C26H18B2F8FeN10 and a molecular weight of 699.95 g/mol. Its IUPAC name is bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate
PubChem CID139158173
Molecular FormulaC26H18B2F8FeN10
Molecular Weight699.95 g/mol
Exact Mass700.11
IUPAC Namebis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate
SMILESC#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2]
InChIInChI=1S/2C13H9N5.2BF4.Fe/c2*1-2-11-9-12(17-7-3-5-14-17)16-13(10-11)18-8-4-6-15-18;2*2-1(3,4)5;/h2*1,3-10H;;;/q;;2*-1;+2
InChIKeyNKHCZLSQBJMCCS-UHFFFAOYSA-N
XLogP5.47
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.95
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
The IUPAC name of bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate (CID 139158173) is bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate.
What is the SMILES notation for bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
The canonical SMILES for bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate is C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].
What is the InChIKey of bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
The InChIKey is NKHCZLSQBJMCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9N5.2BF4.Fe/c2*1-2-11-9-12(17-7-3-5-14-17)16-13(10-11)18-8-4-6-15-18;2*2-1(3,4)5;/h2*1,3-10H;;;/q;;2*-1;+2.
What are the key properties of bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate?
bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate has a molecular weight of 699.95 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139158173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).