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

C40H28B2F8FeN12 — CID 139137256

IUPACbis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2]
InChIInChI=1S/2C20H14N6.2BF4.Fe/c2*21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26;2*2-1(3,4)5;/h2*1-14H;;;/q;;2*-1;+2/b2*8-5-;;;
InChIKeyDOEBYSZIZXSCTN-LRRNQTHDSA-N
MW906.20 g/mol
LogP9.59
Rot. Bonds8

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

bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate (PubChem CID 139137256) has the molecular formula C40H28B2F8FeN12 and a molecular weight of 906.20 g/mol. Its IUPAC name is bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate.

Molecular Properties

Compound Namebis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate
PubChem CID139137256
Molecular FormulaC40H28B2F8FeN12
Molecular Weight906.20 g/mol
Exact Mass906.20
IUPAC Namebis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2]
InChIInChI=1S/2C20H14N6.2BF4.Fe/c2*21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26;2*2-1(3,4)5;/h2*1-14H;;;/q;;2*-1;+2/b2*8-5-;;;
InChIKeyDOEBYSZIZXSCTN-LRRNQTHDSA-N
XLogP9.59
TPSA144.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.20
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate?
The IUPAC name of bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate (CID 139137256) is bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate.
What is the SMILES notation for bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate?
The canonical SMILES for bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.N#Cc1ccc(/C=C\c2cc(-n3cccn3)nc(-n3cccn3)c2)cc1.[Fe+2].
What is the InChIKey of bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate?
The InChIKey is DOEBYSZIZXSCTN-LRRNQTHDSA-N. The full InChI is InChI=1S/2C20H14N6.2BF4.Fe/c2*21-15-17-6-3-16(4-7-17)5-8-18-13-19(25-11-1-9-22-25)24-20(14-18)26-12-2-10-23-26;2*2-1(3,4)5;/h2*1-14H;;;/q;;2*-1;+2/b2*8-5-;;;.
What are the key properties of bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate?
bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate has a molecular weight of 906.20 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(Z)-2-[2,6-di(pyrazol-1-yl)-4-pyridinyl]ethenyl]benzonitrile);iron(2+);ditetrafluoroborate is sourced from PubChem (CID 139137256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).