3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile

C26H14N2S — CID 122433644

IUPAC3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2ccccc2-c2ccc3sc4ccccc4c3c2)c1C#N
InChIInChI=1S/C26H14N2S/c27-15-18-6-5-10-21(24(18)16-28)20-8-2-1-7-19(20)17-12-13-26-23(14-17)22-9-3-4-11-25(22)29-26/h1-14H
InChIKeyUJBDYFGUSBNIER-UHFFFAOYSA-N
MW386.48 g/mol
LogP7.13
Rot. Bonds2

About 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile

3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile (PubChem CID 122433644) has the molecular formula C26H14N2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
PubChem CID122433644
Molecular FormulaC26H14N2S
Molecular Weight386.48 g/mol
Exact Mass386.09
IUPAC Name3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(-c2ccccc2-c2ccc3sc4ccccc4c3c2)c1C#N
InChIInChI=1S/C26H14N2S/c27-15-18-6-5-10-21(24(18)16-28)20-8-2-1-7-19(20)17-12-13-26-23(14-17)22-9-3-4-11-25(22)29-26/h1-14H
InChIKeyUJBDYFGUSBNIER-UHFFFAOYSA-N
XLogP7.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355381
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
2-(2-cyanophenyl)-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146354939
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
2-(4-dibenzofuran-2-yl-3-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355677

Frequently Asked Questions

What is the IUPAC name of 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile (CID 122433644) is 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile is N#Cc1cccc(-c2ccccc2-c2ccc3sc4ccccc4c3c2)c1C#N.
What is the InChIKey of 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile?
The InChIKey is UJBDYFGUSBNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14N2S/c27-15-18-6-5-10-21(24(18)16-28)20-8-2-1-7-19(20)17-12-13-26-23(14-17)22-9-3-4-11-25(22)29-26/h1-14H.
What are the key properties of 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile?
3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile has a molecular weight of 386.48 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 122433644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).