8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile

C44H24N2S2 — CID 146354620

IUPAC8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5C#N)c4)cc3c2c1
InChIInChI=1S/C44H24N2S2/c45-25-27-13-16-42-38(19-27)40-24-29(15-18-44(40)48-42)32-20-31(28-14-17-43-39(23-28)37-11-5-6-12-41(37)47-43)21-33(22-32)35-9-3-4-10-36(35)34-8-2-1-7-30(34)26-46/h1-24H
InChIKeyFLBVKWVFZSBACY-UHFFFAOYSA-N
MW644.82 g/mol
LogP12.83
Rot. Bonds4

About 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile

8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile (PubChem CID 146354620) has the molecular formula C44H24N2S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
PubChem CID146354620
Molecular FormulaC44H24N2S2
Molecular Weight644.82 g/mol
Exact Mass644.14
IUPAC Name8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5C#N)c4)cc3c2c1
InChIInChI=1S/C44H24N2S2/c45-25-27-13-16-42-38(19-27)40-24-29(15-18-44(40)48-42)32-20-31(28-14-17-43-39(23-28)37-11-5-6-12-41(37)47-43)21-33(22-32)35-9-3-4-10-36(35)34-8-2-1-7-30(34)26-46/h1-24H
InChIKeyFLBVKWVFZSBACY-UHFFFAOYSA-N
XLogP12.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354955
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile;5-(2-cyanophenyl)-2-[3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile;8-[3-(2-cyano-4-phenylphenyl)-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 161314706
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
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354019
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-[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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile (CID 146354620) is 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccccc5-c5ccccc5C#N)c4)cc3c2c1.
What is the InChIKey of 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The InChIKey is FLBVKWVFZSBACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2S2/c45-25-27-13-16-42-38(19-27)40-24-29(15-18-44(40)48-42)32-20-31(28-14-17-43-39(23-28)37-11-5-6-12-41(37)47-43)21-33(22-32)35-9-3-4-10-36(35)34-8-2-1-7-30(34)26-46/h1-24H.
What are the key properties of 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile has a molecular weight of 644.82 g/mol, XLogP of 12.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 146354620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).