azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate

C12H6F3N5O3S — CID 19778983

IUPACazanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate
SMILESN#CC(C#N)=C(C#N)c1ccccc1.N#[NH+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H5N3.CHF3O3S.N2/c12-6-10(7-13)11(8-14)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7;1-2/h1-5H;(H,5,6,7);
InChIKeyISSRIKZHSMXQGZ-UHFFFAOYSA-N
MW357.27 g/mol
LogP0.34
Rot. Bonds1

About azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate

azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate (PubChem CID 19778983) has the molecular formula C12H6F3N5O3S and a molecular weight of 357.27 g/mol. Its IUPAC name is azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate.

Molecular Properties

Compound Nameazanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate
PubChem CID19778983
Molecular FormulaC12H6F3N5O3S
Molecular Weight357.27 g/mol
Exact Mass357.01
IUPAC Nameazanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate
SMILESN#CC(C#N)=C(C#N)c1ccccc1.N#[NH+].O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C11H5N3.CHF3O3S.N2/c12-6-10(7-13)11(8-14)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7;1-2/h1-5H;(H,5,6,7);
InChIKeyISSRIKZHSMXQGZ-UHFFFAOYSA-N
XLogP0.34
TPSA176.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 18458510
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2-tert-butyl-3-phenylbut-2-enedinitrile
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(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
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(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
tetrakis(acetonitrile);copper;trifluoromethanesulfonate
CID 15900616
tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
CID 169446995
acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
CID 174984454
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666

Frequently Asked Questions

What is the IUPAC name of azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate?
The IUPAC name of azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate (CID 19778983) is azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate.
What is the SMILES notation for azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate?
The canonical SMILES for azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate is N#CC(C#N)=C(C#N)c1ccccc1.N#[NH+].O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate?
The InChIKey is ISSRIKZHSMXQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3.CHF3O3S.N2/c12-6-10(7-13)11(8-14)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7;1-2/h1-5H;(H,5,6,7);.
What are the key properties of azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate?
azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate has a molecular weight of 357.27 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidyneazanium;2-phenylethene-1,1,2-tricarbonitrile;trifluoromethanesulfonate is sourced from PubChem (CID 19778983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).