5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile

C30H12N6S — CID 167017044

IUPAC5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-c3cc(C#N)cc(C#N)c3)cc(-c3nc4ccc(C#N)cc4s3)c2)c1
InChIInChI=1S/C30H12N6S/c31-13-18-1-2-28-29(9-18)37-30(36-28)27-11-25(23-5-19(14-32)3-20(6-23)15-33)10-26(12-27)24-7-21(16-34)4-22(8-24)17-35/h1-12H
InChIKeyWKLFWZKPEOHPIX-UHFFFAOYSA-N
MW488.54 g/mol
LogP6.66
Rot. Bonds3

About 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile

5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 167017044) has the molecular formula C30H12N6S and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
PubChem CID167017044
Molecular FormulaC30H12N6S
Molecular Weight488.54 g/mol
Exact Mass488.08
IUPAC Name5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-c3cc(C#N)cc(C#N)c3)cc(-c3nc4ccc(C#N)cc4s3)c2)c1
InChIInChI=1S/C30H12N6S/c31-13-18-1-2-28-29(9-18)37-30(36-28)27-11-25(23-5-19(14-32)3-20(6-23)15-33)10-26(12-27)24-7-21(16-34)4-22(8-24)17-35/h1-12H
InChIKeyWKLFWZKPEOHPIX-UHFFFAOYSA-N
XLogP6.66
TPSA131.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile (CID 167017044) is 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2cc(-c3cc(C#N)cc(C#N)c3)cc(-c3nc4ccc(C#N)cc4s3)c2)c1.
What is the InChIKey of 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is WKLFWZKPEOHPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12N6S/c31-13-18-1-2-28-29(9-18)37-30(36-28)27-11-25(23-5-19(14-32)3-20(6-23)15-33)10-26(12-27)24-7-21(16-34)4-22(8-24)17-35/h1-12H.
What are the key properties of 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile?
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 488.54 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167017044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).