3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)

C18H12F6N4O9S2 — CID 13172324

IUPAC3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2cc(Oc3c[n+](-c4ccccc4)no3)on2)cc1
InChIInChI=1S/C16H12N4O3.2CHF3O3S/c1-3-7-13(8-4-1)19-11-15(22-17-19)21-16-12-20(18-23-16)14-9-5-2-6-10-14;2*2-1(3,4)8(5,6)7/h1-12H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHEKQSKIGUAZREA-UHFFFAOYSA-L
MW606.44 g/mol
LogP2.11
Rot. Bonds4

About 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)

3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate) (PubChem CID 13172324) has the molecular formula C18H12F6N4O9S2 and a molecular weight of 606.44 g/mol. Its IUPAC name is 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)
PubChem CID13172324
Molecular FormulaC18H12F6N4O9S2
Molecular Weight606.44 g/mol
Exact Mass605.99
IUPAC Name3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2cc(Oc3c[n+](-c4ccccc4)no3)on2)cc1
InChIInChI=1S/C16H12N4O3.2CHF3O3S/c1-3-7-13(8-4-1)19-11-15(22-17-19)21-16-12-20(18-23-16)14-9-5-2-6-10-14;2*2-1(3,4)8(5,6)7/h1-12H;2*(H,5,6,7)/q+2;;/p-2
InChIKeyHEKQSKIGUAZREA-UHFFFAOYSA-L
XLogP2.11
TPSA183.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate) (CID 13172324) is 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2cc(Oc3c[n+](-c4ccccc4)no3)on2)cc1.
What is the InChIKey of 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)?
The InChIKey is HEKQSKIGUAZREA-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H12N4O3.2CHF3O3S/c1-3-7-13(8-4-1)19-11-15(22-17-19)21-16-12-20(18-23-16)14-9-5-2-6-10-14;2*2-1(3,4)8(5,6)7/h1-12H;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate)?
3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate) has a molecular weight of 606.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(3-phenyloxadiazol-3-ium-5-yl)oxyoxadiazol-3-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 13172324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).