2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate

C25H15BF5NOS2 — CID 138961717

IUPAC2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate
SMILESF[B-](F)(F)F.N#Cc1c(F)cccc1Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H15FNOS2.BF4/c26-20-6-5-7-21(19(20)16-27)28-17-12-14-18(15-13-17)30-24-10-3-1-8-22(24)29-23-9-2-4-11-25(23)30;2-1(3,4)5/h1-15H;/q+1;-1
InChIKeyIZJIAUCYXVYHBB-UHFFFAOYSA-N
MW515.34 g/mol
LogP8.35
Rot. Bonds3

About 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate

2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate (PubChem CID 138961717) has the molecular formula C25H15BF5NOS2 and a molecular weight of 515.34 g/mol. Its IUPAC name is 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate.

Molecular Properties

Compound Name2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate
PubChem CID138961717
Molecular FormulaC25H15BF5NOS2
Molecular Weight515.34 g/mol
Exact Mass515.06
IUPAC Name2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate
SMILESF[B-](F)(F)F.N#Cc1c(F)cccc1Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H15FNOS2.BF4/c26-20-6-5-7-21(19(20)16-27)28-17-12-14-18(15-13-17)30-24-10-3-1-8-22(24)29-23-9-2-4-11-25(23)30;2-1(3,4)5/h1-15H;/q+1;-1
InChIKeyIZJIAUCYXVYHBB-UHFFFAOYSA-N
XLogP8.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.34
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate?
The IUPAC name of 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate (CID 138961717) is 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate.
What is the SMILES notation for 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate?
The canonical SMILES for 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate is F[B-](F)(F)F.N#Cc1c(F)cccc1Oc1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate?
The InChIKey is IZJIAUCYXVYHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FNOS2.BF4/c26-20-6-5-7-21(19(20)16-27)28-17-12-14-18(15-13-17)30-24-10-3-1-8-22(24)29-23-9-2-4-11-25(23)30;2-1(3,4)5/h1-15H;/q+1;-1.
What are the key properties of 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate?
2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate has a molecular weight of 515.34 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate is sourced from PubChem (CID 138961717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).