2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate

C25H11BF8O2S2 — CID 138961673

IUPAC2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate
SMILESF[B-](F)(F)F.O=c1c2ccccc2oc2ccc([S+]3c4cc(F)c(F)cc4Sc4cc(F)c(F)cc43)cc12
InChIInChI=1S/C25H11F4O2S2.BF4/c26-15-8-21-23(10-17(15)28)33(24-11-18(29)16(27)9-22(24)32-21)12-5-6-20-14(7-12)25(30)13-3-1-2-4-19(13)31-20;2-1(3,4)5/h1-11H;/q+1;-1
InChIKeyBRTIBXDZJYTYQG-UHFFFAOYSA-N
MW570.29 g/mol
LogP8.36
Rot. Bonds1

About 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate

2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate (PubChem CID 138961673) has the molecular formula C25H11BF8O2S2 and a molecular weight of 570.29 g/mol. Its IUPAC name is 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate.

Molecular Properties

Compound Name2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate
PubChem CID138961673
Molecular FormulaC25H11BF8O2S2
Molecular Weight570.29 g/mol
Exact Mass570.02
IUPAC Name2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate
SMILESF[B-](F)(F)F.O=c1c2ccccc2oc2ccc([S+]3c4cc(F)c(F)cc4Sc4cc(F)c(F)cc43)cc12
InChIInChI=1S/C25H11F4O2S2.BF4/c26-15-8-21-23(10-17(15)28)33(24-11-18(29)16(27)9-22(24)32-21)12-5-6-20-14(7-12)25(30)13-3-1-2-4-19(13)31-20;2-1(3,4)5/h1-11H;/q+1;-1
InChIKeyBRTIBXDZJYTYQG-UHFFFAOYSA-N
XLogP8.36
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.29
LogP ≤ 58.36
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate?
The IUPAC name of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate (CID 138961673) is 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate.
What is the SMILES notation for 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate?
The canonical SMILES for 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate is F[B-](F)(F)F.O=c1c2ccccc2oc2ccc([S+]3c4cc(F)c(F)cc4Sc4cc(F)c(F)cc43)cc12.
What is the InChIKey of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate?
The InChIKey is BRTIBXDZJYTYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F4O2S2.BF4/c26-15-8-21-23(10-17(15)28)33(24-11-18(29)16(27)9-22(24)32-21)12-5-6-20-14(7-12)25(30)13-3-1-2-4-19(13)31-20;2-1(3,4)5/h1-11H;/q+1;-1.
What are the key properties of 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate?
2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate has a molecular weight of 570.29 g/mol, XLogP of 8.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)xanthen-9-one tetrafluoroborate is sourced from PubChem (CID 138961673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).