3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile

C37H21NS2 — CID 146354885

IUPAC3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(-c3ccc4c(c3)sc3ccccc34)cccc2-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C37H21NS2/c38-22-23-7-5-8-26(19-23)37-27(24-15-17-31-29-9-1-3-13-33(29)39-35(31)20-24)11-6-12-28(37)25-16-18-32-30-10-2-4-14-34(30)40-36(32)21-25/h1-21H
InChIKeyADSQHIWQRFLXAC-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.30
Rot. Bonds3

About 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile

3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile (PubChem CID 146354885) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
PubChem CID146354885
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2c(-c3ccc4c(c3)sc3ccccc34)cccc2-c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C37H21NS2/c38-22-23-7-5-8-26(19-23)37-27(24-15-17-31-29-9-1-3-13-33(29)39-35(31)20-24)11-6-12-28(37)25-16-18-32-30-10-2-4-14-34(30)40-36(32)21-25/h1-21H
InChIKeyADSQHIWQRFLXAC-UHFFFAOYSA-N
XLogP11.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile 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

7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354888
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
CID 146355551
4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
CID 156576874
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
4-(4-cyanophenyl)-2,6-di(dibenzothiophen-3-yl)benzonitrile
CID 146354659
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile (CID 146354885) is 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile is N#Cc1cccc(-c2c(-c3ccc4c(c3)sc3ccccc34)cccc2-c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile?
The InChIKey is ADSQHIWQRFLXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c38-22-23-7-5-8-26(19-23)37-27(24-15-17-31-29-9-1-3-13-33(29)39-35(31)20-24)11-6-12-28(37)25-16-18-32-30-10-2-4-14-34(30)40-36(32)21-25/h1-21H.
What are the key properties of 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile?
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile has a molecular weight of 543.72 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 146354885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).