2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile

C39H19N3S2 — CID 146355381

IUPAC2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3sc4ccccc4c3c2)c1C#N
InChIInChI=1S/C39H19N3S2/c40-20-25-6-5-7-26(21-41)39(25)33-19-27(23-12-14-37-31(16-23)28-8-1-3-10-35(28)43-37)18-30(34(33)22-42)24-13-15-38-32(17-24)29-9-2-4-11-36(29)44-38/h1-19H
InChIKeyYROBVJIRAQDUTA-UHFFFAOYSA-N
MW593.74 g/mol
LogP11.04
Rot. Bonds3

About 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile

2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 146355381) has the molecular formula C39H19N3S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID146355381
Molecular FormulaC39H19N3S2
Molecular Weight593.74 g/mol
Exact Mass593.10
IUPAC Name2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3sc4ccccc4c3c2)c1C#N
InChIInChI=1S/C39H19N3S2/c40-20-25-6-5-7-26(21-41)39(25)33-19-27(23-12-14-37-31(16-23)28-8-1-3-10-35(28)43-37)18-30(34(33)22-42)24-13-15-38-32(17-24)29-9-2-4-11-36(29)44-38/h1-19H
InChIKeyYROBVJIRAQDUTA-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-[4-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile
CID 146355370
2-(2-cyanophenyl)-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146354939
3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
CID 122433644
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-3-hydroxybenzonitrile
CID 146354820
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
4-[2,6-bis(2-cyanophenyl)-4-phenylphenyl]-2,6-di(dibenzothiophen-2-yl)benzonitrile;2-[3-(2-cyanophenyl)-2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]phenyl]benzonitrile;4-[3,5-di(dibenzothiophen-2-yl)-2-phenylphenyl]-3-phenylbenzonitrile;2-[2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]-3-phenylphenyl]benzonitrile
CID 158306955
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile (CID 146355381) is 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ccc3sc4ccccc4c3c2)c1C#N.
What is the InChIKey of 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is YROBVJIRAQDUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N3S2/c40-20-25-6-5-7-26(21-41)39(25)33-19-27(23-12-14-37-31(16-23)28-8-1-3-10-35(28)43-37)18-30(34(33)22-42)24-13-15-38-32(17-24)29-9-2-4-11-36(29)44-38/h1-19H.
What are the key properties of 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile?
2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile 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 2-[2-cyano-3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146355381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).