5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile

C20H2N8S2 — CID 139892617

IUPAC5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile
SMILESN#Cc1cc(SSc2cc(C#N)c(C#N)c(C#N)c2C#N)c(C#N)c(C#N)c1C#N
InChIInChI=1S/C20H2N8S2/c21-3-11-1-19(17(9-27)15(7-25)13(11)5-23)29-30-20-2-12(4-22)14(6-24)16(8-26)18(20)10-28/h1-2H
InChIKeyIGRROULEKOLFHR-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.46
Rot. Bonds3

About 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile

5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile (PubChem CID 139892617) has the molecular formula C20H2N8S2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile.

Molecular Properties

Compound Name5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile
PubChem CID139892617
Molecular FormulaC20H2N8S2
Molecular Weight418.43 g/mol
Exact Mass417.98
IUPAC Name5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile
SMILESN#Cc1cc(SSc2cc(C#N)c(C#N)c(C#N)c2C#N)c(C#N)c(C#N)c1C#N
InChIInChI=1S/C20H2N8S2/c21-3-11-1-19(17(9-27)15(7-25)13(11)5-23)29-30-20-2-12(4-22)14(6-24)16(8-26)18(20)10-28/h1-2H
InChIKeyIGRROULEKOLFHR-UHFFFAOYSA-N
XLogP3.46
TPSA190.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile?
The IUPAC name of 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile (CID 139892617) is 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile.
What is the SMILES notation for 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile?
The canonical SMILES for 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile is N#Cc1cc(SSc2cc(C#N)c(C#N)c(C#N)c2C#N)c(C#N)c(C#N)c1C#N.
What is the InChIKey of 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile?
The InChIKey is IGRROULEKOLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H2N8S2/c21-3-11-1-19(17(9-27)15(7-25)13(11)5-23)29-30-20-2-12(4-22)14(6-24)16(8-26)18(20)10-28/h1-2H.
What are the key properties of 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile?
5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile has a molecular weight of 418.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4,5-tetracyanophenyl)disulfanyl]benzene-1,2,3,4-tetracarbonitrile is sourced from PubChem (CID 139892617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).