8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile

C39H19N3S2 — CID 146354955

IUPAC8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3cc(-c4cc(-c5ccc6sc7ccc(C#N)cc7c6c5)cc(-c5ccccc5C#N)c4)ccc3c2c1
InChIInChI=1S/C39H19N3S2/c40-20-23-5-10-36-33(13-23)32-9-7-26(19-39(32)44-36)29-15-28(16-30(17-29)31-4-2-1-3-27(31)22-42)25-8-12-38-35(18-25)34-14-24(21-41)6-11-37(34)43-38/h1-19H
InChIKeyYHWYMRKKCNQZQP-UHFFFAOYSA-N
MW593.74 g/mol
LogP11.04
Rot. Bonds3

About 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile

8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile (PubChem CID 146354955) has the molecular formula C39H19N3S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
PubChem CID146354955
Molecular FormulaC39H19N3S2
Molecular Weight593.74 g/mol
Exact Mass593.10
IUPAC Name8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3cc(-c4cc(-c5ccc6sc7ccc(C#N)cc7c6c5)cc(-c5ccccc5C#N)c4)ccc3c2c1
InChIInChI=1S/C39H19N3S2/c40-20-23-5-10-36-33(13-23)32-9-7-26(19-39(32)44-36)29-15-28(16-30(17-29)31-4-2-1-3-27(31)22-42)25-8-12-38-35(18-25)34-14-24(21-41)6-11-37(34)43-38/h1-19H
InChIKeyYHWYMRKKCNQZQP-UHFFFAOYSA-N
XLogP11.04
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354019
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
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
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-dibenzofuran-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146355146
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-cyanophenyl)-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146354939

Frequently Asked Questions

What is the IUPAC name of 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile (CID 146354955) is 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3cc(-c4cc(-c5ccc6sc7ccc(C#N)cc7c6c5)cc(-c5ccccc5C#N)c4)ccc3c2c1.
What is the InChIKey of 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
The InChIKey is YHWYMRKKCNQZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N3S2/c40-20-23-5-10-36-33(13-23)32-9-7-26(19-39(32)44-36)29-15-28(16-30(17-29)31-4-2-1-3-27(31)22-42)25-8-12-38-35(18-25)34-14-24(21-41)6-11-37(34)43-38/h1-19H.
What are the key properties of 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile?
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile has a molecular weight of 593.74 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 146354955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).