2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile

C38H20N2S2 — CID 146354116

IUPAC2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4sc5ccccc5c34)c2C#N)c1
InChIInChI=1S/C38H20N2S2/c39-21-23-7-5-8-25(17-23)30-19-26(24-15-16-36-32(18-24)27-9-1-3-12-34(27)41-36)20-31(33(30)22-40)28-11-6-14-37-38(28)29-10-2-4-13-35(29)42-37/h1-20H
InChIKeyNHMFTOCTVPLKDB-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

About 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile

2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile (PubChem CID 146354116) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile.

Molecular Properties

Compound Name2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
PubChem CID146354116
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4sc5ccccc5c34)c2C#N)c1
InChIInChI=1S/C38H20N2S2/c39-21-23-7-5-8-25(17-23)30-19-26(24-15-16-36-32(18-24)27-9-1-3-12-34(27)41-36)20-31(33(30)22-40)28-11-6-14-37-38(28)29-10-2-4-13-35(29)42-37/h1-20H
InChIKeyNHMFTOCTVPLKDB-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

2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
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-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032
3-[2,5-di(dibenzothiophen-2-yl)phenyl]benzonitrile
CID 146355551
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
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
CID 146354204
2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355381
2-(2-cyanophenyl)-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146354939
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile?
The IUPAC name of 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile (CID 146354116) is 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile.
What is the SMILES notation for 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile?
The canonical SMILES for 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile is N#Cc1cccc(-c2cc(-c3ccc4sc5ccccc5c4c3)cc(-c3cccc4sc5ccccc5c34)c2C#N)c1.
What is the InChIKey of 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile?
The InChIKey is NHMFTOCTVPLKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-23-7-5-8-25(17-23)30-19-26(24-15-16-36-32(18-24)27-9-1-3-12-34(27)41-36)20-31(33(30)22-40)28-11-6-14-37-38(28)29-10-2-4-13-35(29)42-37/h1-20H.
What are the key properties of 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile?
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile 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 2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile is sourced from PubChem (CID 146354116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).