4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile

C20H10N2S — CID 156576874

IUPAC4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)sc2ccccc23)c(C#N)c1
InChIInChI=1S/C20H10N2S/c21-11-13-5-7-16(15(9-13)12-22)14-6-8-18-17-3-1-2-4-19(17)23-20(18)10-14/h1-10H
InChIKeyJOESNWUTNTVCIE-UHFFFAOYSA-N
MW310.38 g/mol
LogP5.46
Rot. Bonds1

About 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile

4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile (PubChem CID 156576874) has the molecular formula C20H10N2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
PubChem CID156576874
Molecular FormulaC20H10N2S
Molecular Weight310.38 g/mol
Exact Mass310.06
IUPAC Name4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)sc2ccccc23)c(C#N)c1
InChIInChI=1S/C20H10N2S/c21-11-13-5-7-16(15(9-13)12-22)14-6-8-18-17-3-1-2-4-19(17)23-20(18)10-14/h1-10H
InChIKeyJOESNWUTNTVCIE-UHFFFAOYSA-N
XLogP5.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-carbazol-9-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 126577540
4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
CID 146354659
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354955
8-[3-(2-cyanophenyl)-4-dibenzothiophen-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355181
7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354888
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile
CID 146354619
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
CID 146355597

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile (CID 156576874) is 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile is N#Cc1ccc(-c2ccc3c(c2)sc2ccccc23)c(C#N)c1.
What is the InChIKey of 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile?
The InChIKey is JOESNWUTNTVCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2S/c21-11-13-5-7-16(15(9-13)12-22)14-6-8-18-17-3-1-2-4-19(17)23-20(18)10-14/h1-10H.
What are the key properties of 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile?
4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile has a molecular weight of 310.38 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 156576874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).