2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile

C18H4N6S2 — CID 22351674

IUPAC2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(SSc2c(C#N)cc(C#N)cc2C#N)c(C#N)c1
InChIInChI=1S/C18H4N6S2/c19-5-11-1-13(7-21)17(14(2-11)8-22)25-26-18-15(9-23)3-12(6-20)4-16(18)10-24/h1-4H
InChIKeyUARWHEMYCIUGHC-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.72
Rot. Bonds3

About 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile

2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile (PubChem CID 22351674) has the molecular formula C18H4N6S2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
PubChem CID22351674
Molecular FormulaC18H4N6S2
Molecular Weight368.41 g/mol
Exact Mass367.99
IUPAC Name2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(SSc2c(C#N)cc(C#N)cc2C#N)c(C#N)c1
InChIInChI=1S/C18H4N6S2/c19-5-11-1-13(7-21)17(14(2-11)8-22)25-26-18-15(9-23)3-12(6-20)4-16(18)10-24/h1-4H
InChIKeyUARWHEMYCIUGHC-UHFFFAOYSA-N
XLogP3.72
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile (CID 22351674) is 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(SSc2c(C#N)cc(C#N)cc2C#N)c(C#N)c1.
What is the InChIKey of 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile?
The InChIKey is UARWHEMYCIUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H4N6S2/c19-5-11-1-13(7-21)17(14(2-11)8-22)25-26-18-15(9-23)3-12(6-20)4-16(18)10-24/h1-4H.
What are the key properties of 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile?
2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile has a molecular weight of 368.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 22351674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).