2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile

C26H10N4S3 — CID 177415511

IUPAC2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2sc(-c3ccc(-c4cccs4)s3)cc12
InChIInChI=1S/C26H10N4S3/c27-11-15(12-28)24-17-4-1-2-5-18(17)25(16(13-29)14-30)26-19(24)10-23(33-26)22-8-7-21(32-22)20-6-3-9-31-20/h1-10H
InChIKeySCTDADRXSKNLIQ-UHFFFAOYSA-N
MW474.60 g/mol
LogP5.91
Rot. Bonds2

About 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile

2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile (PubChem CID 177415511) has the molecular formula C26H10N4S3 and a molecular weight of 474.60 g/mol. Its IUPAC name is 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile
PubChem CID177415511
Molecular FormulaC26H10N4S3
Molecular Weight474.60 g/mol
Exact Mass474.01
IUPAC Name2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2sc(-c3ccc(-c4cccs4)s3)cc12
InChIInChI=1S/C26H10N4S3/c27-11-15(12-28)24-17-4-1-2-5-18(17)25(16(13-29)14-30)26-19(24)10-23(33-26)22-8-7-21(32-22)20-6-3-9-31-20/h1-10H
InChIKeySCTDADRXSKNLIQ-UHFFFAOYSA-N
XLogP5.91
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-thiophen-2-ylthiophene-2-carbonitrile
CID 2739839
2-[4-(dicyanomethylidene)-2-methylthieno[2,3-f][1]benzothiol-8-ylidene]propanedinitrile
CID 123284396
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
2-[6-(dicyanomethylidene)naphtho[3,2-b][1]benzothiol-11-ylidene]propanedinitrile
CID 10498724
3-methyl-2-[5-[5-(3-methyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophene
CID 59476051
2-[(27E)-27-[cyano(isocyano)methylidene]-18-(diisocyanomethylidene)-6,15,24-tris[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenylidene]propanedinitrile
CID 59111763
4-phenyl-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiole
CID 122373287
2-fluoro-4-(5-thiophen-2-ylthiophen-2-yl)benzonitrile
CID 155806543
2-[2-[5-(3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-7-thiophen-2-ylfluoren-9-ylidene]propanedinitrile
CID 139213214
2-(5-thiophen-2-ylthiophen-2-yl)-3-[2-[5-[5-[5-[5-[3-[2-(5-thiophen-2-ylthiophen-2-yl)-1-benzothiophen-3-yl]-1-benzothiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-1-benzothiophen-3-yl]-1-benzothiophene
CID 177465253
2,2,2-trichloro-1-(5-thiophen-2-ylthiophen-2-yl)ethanol
CID 134097787
2-thiophen-2-yl-3-[5-(2-thiophen-2-yl-1-benzofuran-3-yl)thiophen-2-yl]-1-benzofuran
CID 86235074

Frequently Asked Questions

What is the IUPAC name of 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile?
The IUPAC name of 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile (CID 177415511) is 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile is N#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2sc(-c3ccc(-c4cccs4)s3)cc12.
What is the InChIKey of 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile?
The InChIKey is SCTDADRXSKNLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10N4S3/c27-11-15(12-28)24-17-4-1-2-5-18(17)25(16(13-29)14-30)26-19(24)10-23(33-26)22-8-7-21(32-22)20-6-3-9-31-20/h1-10H.
What are the key properties of 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile?
2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile has a molecular weight of 474.60 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(dicyanomethylidene)-2-(5-thiophen-2-ylthiophen-2-yl)benzo[f][1]benzothiol-4-ylidene]propanedinitrile is sourced from PubChem (CID 177415511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).