4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate

C24H16B2F8N4 — CID 18319367

IUPAC4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C24H16N4.2BF4/c25-17-19-1-5-23(6-2-19)27-13-9-21(10-14-27)22-11-15-28(16-12-22)24-7-3-20(18-26)4-8-24;2*2-1(3,4)5/h1-16H;;/q+2;2*-1
InChIKeyMEXJQSAPTHGSMZ-UHFFFAOYSA-N
MW534.03 g/mol
LogP6.25
Rot. Bonds3

About 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate

4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate (PubChem CID 18319367) has the molecular formula C24H16B2F8N4 and a molecular weight of 534.03 g/mol. Its IUPAC name is 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate.

Molecular Properties

Compound Name4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate
PubChem CID18319367
Molecular FormulaC24H16B2F8N4
Molecular Weight534.03 g/mol
Exact Mass534.14
IUPAC Name4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C24H16N4.2BF4/c25-17-19-1-5-23(6-2-19)27-13-9-21(10-14-27)22-11-15-28(16-12-22)24-7-3-20(18-26)4-8-24;2*2-1(3,4)5/h1-16H;;/q+2;2*-1
InChIKeyMEXJQSAPTHGSMZ-UHFFFAOYSA-N
XLogP6.25
TPSA55.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate?
The IUPAC name of 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate (CID 18319367) is 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate.
What is the SMILES notation for 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate?
The canonical SMILES for 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate?
The InChIKey is MEXJQSAPTHGSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4.2BF4/c25-17-19-1-5-23(6-2-19)27-13-9-21(10-14-27)22-11-15-28(16-12-22)24-7-3-20(18-26)4-8-24;2*2-1(3,4)5/h1-16H;;/q+2;2*-1.
What are the key properties of 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate?
4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate has a molecular weight of 534.03 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate is sourced from PubChem (CID 18319367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).