1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)

C18H12ClF6S2Sb — CID 71301100

IUPAC1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)
SMILESClc1cccc2c1Sc1ccccc1[S+]2c1ccccc1.F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C18H12ClS2.6FH.Sb/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13;;;;;;;/h1-12H;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyDUCGYJFMJAKFJL-UHFFFAOYSA-H
MW563.63 g/mol
LogP8.04
Rot. Bonds1

About 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)

1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-) (PubChem CID 71301100) has the molecular formula C18H12ClF6S2Sb and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-).

Molecular Properties

Compound Name1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)
PubChem CID71301100
Molecular FormulaC18H12ClF6S2Sb
Molecular Weight563.63 g/mol
Exact Mass561.90
IUPAC Name1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)
SMILESClc1cccc2c1Sc1ccccc1[S+]2c1ccccc1.F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C18H12ClS2.6FH.Sb/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13;;;;;;;/h1-12H;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyDUCGYJFMJAKFJL-UHFFFAOYSA-H
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 58.04
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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)?
The IUPAC name of 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-) (CID 71301100) is 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-).
What is the SMILES notation for 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)?
The canonical SMILES for 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-) is Clc1cccc2c1Sc1ccccc1[S+]2c1ccccc1.F[Sb-](F)(F)(F)(F)F.
What is the InChIKey of 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)?
The InChIKey is DUCGYJFMJAKFJL-UHFFFAOYSA-H. The full InChI is InChI=1S/C18H12ClS2.6FH.Sb/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13;;;;;;;/h1-12H;6*1H;/q+1;;;;;;;+5/p-6.
What are the key properties of 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-)?
1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-) has a molecular weight of 563.63 g/mol, XLogP of 8.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-phenylthianthren-5-ium;hexafluoroantimony(1-) is sourced from PubChem (CID 71301100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).