bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate

C40H30B2F8FeN14 — CID 139151815

IUPACbis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2]
InChIInChI=1S/2C18H12N6.2C2H3N.2BF4.Fe/c2*19-13-14-3-5-15(6-4-14)16-11-17(23-9-1-7-20-23)22-18(12-16)24-10-2-8-21-24;2*1-2-3;2*2-1(3,4)5;/h2*1-12H;2*1H3;;;/q;;;;2*-1;+2
InChIKeyLGVNBQCFUNZGBY-UHFFFAOYSA-N
MW936.23 g/mol
LogP9.64
Rot. Bonds6

About bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate

bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate (PubChem CID 139151815) has the molecular formula C40H30B2F8FeN14 and a molecular weight of 936.23 g/mol. Its IUPAC name is bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate
PubChem CID139151815
Molecular FormulaC40H30B2F8FeN14
Molecular Weight936.23 g/mol
Exact Mass936.22
IUPAC Namebis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate
SMILESCC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2]
InChIInChI=1S/2C18H12N6.2C2H3N.2BF4.Fe/c2*19-13-14-3-5-15(6-4-14)16-11-17(23-9-1-7-20-23)22-18(12-16)24-10-2-8-21-24;2*1-2-3;2*2-1(3,4)5;/h2*1-12H;2*1H3;;;/q;;;;2*-1;+2
InChIKeyLGVNBQCFUNZGBY-UHFFFAOYSA-N
XLogP9.64
TPSA192.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.23
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 159247422
CID 159247422
4-[4-[2,6-Di(pyrazol-1-yl)-4-pyridinyl]phenyl]-2,6-di(pyrazol-1-yl)pyridine
CID 102326747
bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate
CID 139137256
bis(4-[(E)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);nitromethane;ditetrafluoroborate
CID 139137258
iron(2+);bis((4S)-4-methyl-1,3-dioxolan-2-one);bis(4-[(E)-2-phenylethenyl]-2,6-di(pyrazol-1-yl)pyridine);ditetrafluoroborate
CID 139139070
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[2-(indazol-1-yl)-6-(pyrazol-1-y1l)pyridine]iron(II) ditetrafluoroborate nitromethane solvate
CID 139142674
Bis(acetonitrile);bis(2-(4-benzyltriazol-1-yl)pyridine);palladium(2+);ditetrafluoroborate
CID 139142690
Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) di-hexafluorophosphate
CID 139143151
Bis-[2,6-dipyrazol-1-ylpyridine]iron(II) ditetrafluoroborate
CID 139151619

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
The IUPAC name of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate (CID 139151815) is bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate.
What is the SMILES notation for bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
The canonical SMILES for bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate is CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(-c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2].
What is the InChIKey of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
The InChIKey is LGVNBQCFUNZGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12N6.2C2H3N.2BF4.Fe/c2*19-13-14-3-5-15(6-4-14)16-11-17(23-9-1-7-20-23)22-18(12-16)24-10-2-8-21-24;2*1-2-3;2*2-1(3,4)5;/h2*1-12H;2*1H3;;;/q;;;;2*-1;+2.
What are the key properties of bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate?
bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate has a molecular weight of 936.23 g/mol, XLogP of 9.64, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(4-[2,6-di(pyrazol-1-yl)-4-pyridinyl]benzonitrile);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139151815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).