3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile

C37H21NS2 — CID 146355551

IUPAC3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C37H21NS2/c38-22-23-6-5-7-26(18-23)31-19-24(25-13-16-36-32(20-25)29-8-1-3-10-34(29)39-36)12-15-28(31)27-14-17-37-33(21-27)30-9-2-4-11-35(30)40-37/h1-21H
InChIKeySFGVVTIZBZUCEN-UHFFFAOYSA-N
MW543.72 g/mol
LogP11.30
Rot. Bonds3

About 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile

3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile (PubChem CID 146355551) has the molecular formula C37H21NS2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
PubChem CID146355551
Molecular FormulaC37H21NS2
Molecular Weight543.72 g/mol
Exact Mass543.11
IUPAC Name3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C37H21NS2/c38-22-23-6-5-7-26(18-23)31-19-24(25-13-16-36-32(20-25)29-8-1-3-10-34(29)39-36)12-15-28(31)27-14-17-37-33(21-27)30-9-2-4-11-35(30)40-37/h1-21H
InChIKeySFGVVTIZBZUCEN-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-[2,5-di(dibenzothiophen-2-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

3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
3-(3-dibenzofuran-2-yl-4-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355675
3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
CID 146354226
3-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146354841
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 146354114
2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 158600374
7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354888
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 158907553

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile (CID 146355551) is 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc4sc5ccccc5c4c3)ccc2-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile?
The InChIKey is SFGVVTIZBZUCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS2/c38-22-23-6-5-7-26(18-23)31-19-24(25-13-16-36-32(20-25)29-8-1-3-10-34(29)39-36)12-15-28(31)27-14-17-37-33(21-27)30-9-2-4-11-35(30)40-37/h1-21H.
What are the key properties of 3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile?
3-[2,5-di(dibenzothiophen-2-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-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 146355551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).