2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile

C38H20N2S2 — CID 146355019

IUPAC2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile
SMILESN#Cc1ccccc1-c1c(-c2cccc3c2sc2ccccc23)ccc(-c2cccc3c2sc2ccccc23)c1C#N
InChIInChI=1S/C38H20N2S2/c39-21-23-9-1-2-10-24(23)36-28(32-16-8-15-31-27-12-4-6-18-35(27)42-38(31)32)20-19-25(33(36)22-40)29-13-7-14-30-26-11-3-5-17-34(26)41-37(29)30/h1-20H
InChIKeyDHAPXDGNZPMRJF-UHFFFAOYSA-N
MW568.73 g/mol
LogP11.17
Rot. Bonds3

About 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile

2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile (PubChem CID 146355019) has the molecular formula C38H20N2S2 and a molecular weight of 568.73 g/mol. Its IUPAC name is 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile
PubChem CID146355019
Molecular FormulaC38H20N2S2
Molecular Weight568.73 g/mol
Exact Mass568.11
IUPAC Name2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile
SMILESN#Cc1ccccc1-c1c(-c2cccc3c2sc2ccccc23)ccc(-c2cccc3c2sc2ccccc23)c1C#N
InChIInChI=1S/C38H20N2S2/c39-21-23-9-1-2-10-24(23)36-28(32-16-8-15-31-27-12-4-6-18-35(27)42-38(31)32)20-19-25(33(36)22-40)29-13-7-14-30-26-11-3-5-17-34(26)41-37(29)30/h1-20H
InChIKeyDHAPXDGNZPMRJF-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-(2-cyanophenyl)-3-dibenzofuran-4-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355171
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
2-(2-cyanophenyl)-4-dibenzofuran-4-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146354189
6-(3-carbazol-9-ylcarbazol-9-yl)-2,3-di(dibenzothiophen-4-yl)benzonitrile
CID 175635240
4-dibenzothiophen-3-yl-2-dibenzothiophen-4-yl-6-phenylbenzene-1,3-dicarbonitrile
CID 146355503
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-4-ylbenzene-1,3-dicarbonitrile
CID 146354204
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163485526
2-[3-(2-dibenzofuran-2-yl-6-dibenzothiophen-4-ylphenyl)-5-phenylphenyl]benzonitrile
CID 146355085
3-(2-dibenzothiophen-2-ylphenyl)benzene-1,2-dicarbonitrile
CID 122433644

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile?
The IUPAC name of 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile (CID 146355019) is 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile.
What is the SMILES notation for 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile?
The canonical SMILES for 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile is N#Cc1ccccc1-c1c(-c2cccc3c2sc2ccccc23)ccc(-c2cccc3c2sc2ccccc23)c1C#N.
What is the InChIKey of 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile?
The InChIKey is DHAPXDGNZPMRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2S2/c39-21-23-9-1-2-10-24(23)36-28(32-16-8-15-31-27-12-4-6-18-35(27)42-38(31)32)20-19-25(33(36)22-40)29-13-7-14-30-26-11-3-5-17-34(26)41-37(29)30/h1-20H.
What are the key properties of 2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile?
2-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile 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-(2-cyanophenyl)-3,6-di(dibenzothiophen-4-yl)benzonitrile is sourced from PubChem (CID 146355019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).