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

C50H28N2S2 — CID 146355434

IUPAC2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4c(c3)sc3ccccc34)c2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C50H28N2S2/c51-29-33-9-1-3-11-41(33)39-24-38(25-40(26-39)42-12-4-2-10-34(42)30-52)37-22-35(31-17-19-45-43-13-5-7-15-47(43)53-49(45)27-31)21-36(23-37)32-18-20-46-44-14-6-8-16-48(44)54-50(46)28-32/h1-28H
InChIKeyHEMJYJAOMFDVNF-UHFFFAOYSA-N
MW720.92 g/mol
LogP14.50
Rot. Bonds5

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

2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile (PubChem CID 146355434) has the molecular formula C50H28N2S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
PubChem CID146355434
Molecular FormulaC50H28N2S2
Molecular Weight720.92 g/mol
Exact Mass720.17
IUPAC Name2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4c(c3)sc3ccccc34)c2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C50H28N2S2/c51-29-33-9-1-3-11-41(33)39-24-38(25-40(26-39)42-12-4-2-10-34(42)30-52)37-22-35(31-17-19-45-43-13-5-7-15-47(43)53-49(45)27-31)21-36(23-37)32-18-20-46-44-14-6-8-16-48(44)54-50(46)28-32/h1-28H
InChIKeyHEMJYJAOMFDVNF-UHFFFAOYSA-N
XLogP14.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-(3-dibenzofuran-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146355146
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354955
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354734
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-dibenzofuran-3-yl-5-dibenzothiophen-3-ylphenyl)benzene-1,4-dicarbonitrile
CID 146355597
4-dibenzothiophen-3-ylbenzene-1,3-dicarbonitrile
CID 156576874
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile (CID 146355434) is 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4c(c3)sc3ccccc34)c2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile?
The InChIKey is HEMJYJAOMFDVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2S2/c51-29-33-9-1-3-11-41(33)39-24-38(25-40(26-39)42-12-4-2-10-34(42)30-52)37-22-35(31-17-19-45-43-13-5-7-15-47(43)53-49(45)27-31)21-36(23-37)32-18-20-46-44-14-6-8-16-48(44)54-50(46)28-32/h1-28H.
What are the key properties of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile?
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile has a molecular weight of 720.92 g/mol, XLogP of 14.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 146355434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).