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

C52H36B4F16Fe2N20 — CID 139158172

IUPACtetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate
SMILESC#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2]
InChIInChI=1S/4C13H9N5.4BF4.2Fe/c4*1-2-11-9-12(17-7-3-5-14-17)16-13(10-11)18-8-4-6-15-18;4*2-1(3,4)5;;/h4*1,3-10H;;;;;;/q;;;;4*-1;2*+2
InChIKeyNESWBCCCVTZJNT-UHFFFAOYSA-N
MW1399.91 g/mol
LogP10.93
Rot. Bonds8

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

tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate (PubChem CID 139158172) has the molecular formula C52H36B4F16Fe2N20 and a molecular weight of 1399.91 g/mol. Its IUPAC name is tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate.

Molecular Properties

Compound Nametetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate
PubChem CID139158172
Molecular FormulaC52H36B4F16Fe2N20
Molecular Weight1399.91 g/mol
Exact Mass1400.22
IUPAC Nametetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate
SMILESC#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2]
InChIInChI=1S/4C13H9N5.4BF4.2Fe/c4*1-2-11-9-12(17-7-3-5-14-17)16-13(10-11)18-8-4-6-15-18;4*2-1(3,4)5;;/h4*1,3-10H;;;;;;/q;;;;4*-1;2*+2
InChIKeyNESWBCCCVTZJNT-UHFFFAOYSA-N
XLogP10.93
TPSA194.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.91
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

Cobalt;tris(4-methyl-2-pyrazol-1-ylpyridine);methylsulfonyl(trifluoromethylsulfonyl)azanide;hexakis(2-pyrazol-1-yl-4-(trifluoromethyl)pyridine)
CID 157177063
Bis(2,6-di(pyrazol-1-yl)pyridine);ethynylbenzene;iridium;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine
CID 157886930
Cobalt;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;4-methyl-2-pyrazol-1-ylpyridine;hexakis(2-pyrazol-1-ylpyridine);bis(2-pyrazol-1-yl-4-(trifluoromethyl)pyridine)
CID 158490150
Cobalt;nonakis(4-methyl-2-pyrazol-1-ylpyridine);methylsulfonyl(trifluoromethylsulfonyl)azanide
CID 159694689
Carbanide;bis(2,6-di(pyrazol-1-yl)pyridine);ethynylbenzene;iridium(3+);methane;4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyrimidine
CID 160217163
Cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;tris(4-methyl-2-pyrazol-1-ylpyridine)
CID 161272045
Tricopper;tetrakis(dipyridin-2-ylazanide);ditetrafluoroborate
CID 139131031
bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate
CID 139137256
iron(2+);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);propan-2-one;ditetrafluoroborate
CID 139139071
iron(2+);nitromethane;bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate
CID 139139072
ethoxyethane;bis(iron(2+));tetrakis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);tetratetrafluoroborate
CID 139139073
Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) diperchlorate
CID 139143150

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate?
The IUPAC name of tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate (CID 139158172) is tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate.
What is the SMILES notation for tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate?
The canonical SMILES for tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate is C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.C#Cc1cc(-n2cccn2)nc(-n2cccn2)c1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.[Fe+2].[Fe+2].
What is the InChIKey of tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate?
The InChIKey is NESWBCCCVTZJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H9N5.4BF4.2Fe/c4*1-2-11-9-12(17-7-3-5-14-17)16-13(10-11)18-8-4-6-15-18;4*2-1(3,4)5;;/h4*1,3-10H;;;;;;/q;;;;4*-1;2*+2.
What are the key properties of tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate?
tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate has a molecular weight of 1399.91 g/mol, XLogP of 10.93, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-ethynyl-2,6-di(pyrazol-1-yl)pyridine);bis(iron(2+));tetratetrafluoroborate is sourced from PubChem (CID 139158172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).