5-phenylthianthren-5-ium tetrafluoroborate

C18H13BF4S2 — CID 14198292

IUPAC5-phenylthianthren-5-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C18H13S2.BF4/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2-1(3,4)5/h1-13H;/q+1;-1
InChIKeyQFMYVICBQPJFQA-UHFFFAOYSA-N
MW380.24 g/mol
LogP6.55
Rot. Bonds1

About 5-phenylthianthren-5-ium tetrafluoroborate

5-phenylthianthren-5-ium tetrafluoroborate (PubChem CID 14198292) has the molecular formula C18H13BF4S2 and a molecular weight of 380.24 g/mol. Its IUPAC name is 5-phenylthianthren-5-ium tetrafluoroborate.

Molecular Properties

Compound Name5-phenylthianthren-5-ium tetrafluoroborate
PubChem CID14198292
Molecular FormulaC18H13BF4S2
Molecular Weight380.24 g/mol
Exact Mass380.05
IUPAC Name5-phenylthianthren-5-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C18H13S2.BF4/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2-1(3,4)5/h1-13H;/q+1;-1
InChIKeyQFMYVICBQPJFQA-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.24
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

1-(4-thianthren-5-ium-5-ylphenyl)ethanone tetrafluoroborate
CID 138961660
1-chloro-5-phenylthianthren-5-ium hexafluorophosphate
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2-thianthren-5-ium-5-ylthianthrene
CID 21363359
5-thianthren-5-ium-5-yl-2,3-dihydro-1-benzofuran tetrafluoroborate
CID 176904559
2-fluoro-6-(4-thianthren-5-ium-5-ylphenoxy)benzonitrile tetrafluoroborate
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5-[4-(4-ethylphenyl)phenyl]thianthren-5-ium
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2-(3-thianthren-5-ium-5-ylphenyl)ethanol
CID 58939678
N-methyl-N-(4-thianthren-5-ium-5-ylphenyl)benzenesulfonamide
CID 11813725
5-(4-propoxyphenyl)thianthren-5-ium bromide
CID 87311940
3-thianthren-5-ium-5-yloxane tetrafluoroborate
CID 177234237
5-(cyclohexen-1-yl)thianthren-5-ium
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CID 160621349
CID 160621349

Frequently Asked Questions

What is the IUPAC name of 5-phenylthianthren-5-ium tetrafluoroborate?
The IUPAC name of 5-phenylthianthren-5-ium tetrafluoroborate (CID 14198292) is 5-phenylthianthren-5-ium tetrafluoroborate.
What is the SMILES notation for 5-phenylthianthren-5-ium tetrafluoroborate?
The canonical SMILES for 5-phenylthianthren-5-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 5-phenylthianthren-5-ium tetrafluoroborate?
The InChIKey is QFMYVICBQPJFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13S2.BF4/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2-1(3,4)5/h1-13H;/q+1;-1.
What are the key properties of 5-phenylthianthren-5-ium tetrafluoroborate?
5-phenylthianthren-5-ium tetrafluoroborate has a molecular weight of 380.24 g/mol, XLogP of 6.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylthianthren-5-ium tetrafluoroborate is sourced from PubChem (CID 14198292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).