6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile

C38H20N2S2 — CID 146354094

IUPAC6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3c(-c4ccc(-c5ccc6sc7ccccc7c6c5)c(-c5ccccc5C#N)c4)cccc3c2c1
InChIInChI=1S/C38H20N2S2/c39-21-23-12-16-37-33(18-23)31-10-5-9-29(38(31)42-37)25-13-15-28(32(19-25)27-7-2-1-6-26(27)22-40)24-14-17-36-34(20-24)30-8-3-4-11-35(30)41-36/h1-20H
InChIKeyKEDDTPQBLHOJNQ-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

About 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile

6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile (PubChem CID 146354094) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
PubChem CID146354094
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3c(-c4ccc(-c5ccc6sc7ccccc7c6c5)c(-c5ccccc5C#N)c4)cccc3c2c1
InChIInChI=1S/C38H20N2S2/c39-21-23-12-16-37-33(18-23)31-10-5-9-29(38(31)42-37)25-13-15-28(32(19-25)27-7-2-1-6-26(27)22-40)24-14-17-36-34(20-24)30-8-3-4-11-35(30)41-36/h1-20H
InChIKeyKEDDTPQBLHOJNQ-UHFFFAOYSA-N
XLogP11.17
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355023
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
7-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile;3-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile;3-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 158029124
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
8-[3-(2-cyanophenyl)-4-dibenzothiophen-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355181
3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
CID 146355551
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
7-[4-(8-cyanodibenzothiophen-3-yl)-2-(2-cyanophenyl)phenyl]dibenzofuran-2-carbonitrile
CID 146355177
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile (CID 146354094) is 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3c(-c4ccc(-c5ccc6sc7ccccc7c6c5)c(-c5ccccc5C#N)c4)cccc3c2c1.
What is the InChIKey of 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The InChIKey is KEDDTPQBLHOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-23-12-16-37-33(18-23)31-10-5-9-29(38(31)42-37)25-13-15-28(32(19-25)27-7-2-1-6-26(27)22-40)24-14-17-36-34(20-24)30-8-3-4-11-35(30)41-36/h1-20H.
What are the key properties of 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile has a molecular weight of 568.73 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 146354094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).