2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole

C23H13N5S4 — CID 139058435

IUPAC2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole
SMILESC1=CSC(=C2SC=CS2)S1.C=CCn1c(=C(C#N)C#N)c2ccccc2c1=C(C#N)C#N
InChIInChI=1S/C17H9N5.C6H4S4/c1-2-7-22-16(12(8-18)9-19)14-5-3-4-6-15(14)17(22)13(10-20)11-21;1-2-8-5(7-1)6-9-3-4-10-6/h2-6H,1,7H2;1-4H
InChIKeyRTKCAZUWJLLIKN-UHFFFAOYSA-N
MW487.66 g/mol
LogP5.24
Rot. Bonds2

About 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole

2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole (PubChem CID 139058435) has the molecular formula C23H13N5S4 and a molecular weight of 487.66 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole
PubChem CID139058435
Molecular FormulaC23H13N5S4
Molecular Weight487.66 g/mol
Exact Mass487.01
IUPAC Name2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole
SMILESC1=CSC(=C2SC=CS2)S1.C=CCn1c(=C(C#N)C#N)c2ccccc2c1=C(C#N)C#N
InChIInChI=1S/C17H9N5.C6H4S4/c1-2-7-22-16(12(8-18)9-19)14-5-3-4-6-15(14)17(22)13(10-20)11-21;1-2-8-5(7-1)6-9-3-4-10-6/h2-6H,1,7H2;1-4H
InChIKeyRTKCAZUWJLLIKN-UHFFFAOYSA-N
XLogP5.24
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
The IUPAC name of 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole (CID 139058435) is 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
The canonical SMILES for 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole is C1=CSC(=C2SC=CS2)S1.C=CCn1c(=C(C#N)C#N)c2ccccc2c1=C(C#N)C#N.
What is the InChIKey of 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
The InChIKey is RTKCAZUWJLLIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5.C6H4S4/c1-2-7-22-16(12(8-18)9-19)14-5-3-4-6-15(14)17(22)13(10-20)11-21;1-2-8-5(7-1)6-9-3-4-10-6/h2-6H,1,7H2;1-4H.
What are the key properties of 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole?
2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole has a molecular weight of 487.66 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-2-prop-2-enylisoindol-1-ylidene]propanedinitrile;2-(1,3-dithiol-2-ylidene)-1,3-dithiole is sourced from PubChem (CID 139058435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).