2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile

C24H20N4S2 — CID 89095457

IUPAC2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
SMILESCC(C)(C)c1cc2c(=C(C#N)C#N)c3cc(C(C)(C)C)sc3c(=C(C#N)C#N)c2s1
InChIInChI=1S/C24H20N4S2/c1-23(2,3)17-7-15-19(13(9-25)10-26)16-8-18(24(4,5)6)30-22(16)20(21(15)29-17)14(11-27)12-28/h7-8H,1-6H3
InChIKeyGFFDRVRCFAOJHZ-UHFFFAOYSA-N
MW428.59 g/mol
LogP5.11
Rot. Bonds

About 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile

2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile (PubChem CID 89095457) has the molecular formula C24H20N4S2 and a molecular weight of 428.59 g/mol. Its IUPAC name is 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
PubChem CID89095457
Molecular FormulaC24H20N4S2
Molecular Weight428.59 g/mol
Exact Mass428.11
IUPAC Name2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
SMILESCC(C)(C)c1cc2c(=C(C#N)C#N)c3cc(C(C)(C)C)sc3c(=C(C#N)C#N)c2s1
InChIInChI=1S/C24H20N4S2/c1-23(2,3)17-7-15-19(13(9-25)10-26)16-8-18(24(4,5)6)30-22(16)20(21(15)29-17)14(11-27)12-28/h7-8H,1-6H3
InChIKeyGFFDRVRCFAOJHZ-UHFFFAOYSA-N
XLogP5.11
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile (CID 89095457) is 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile is CC(C)(C)c1cc2c(=C(C#N)C#N)c3cc(C(C)(C)C)sc3c(=C(C#N)C#N)c2s1.
What is the InChIKey of 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile?
The InChIKey is GFFDRVRCFAOJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4S2/c1-23(2,3)17-7-15-19(13(9-25)10-26)16-8-18(24(4,5)6)30-22(16)20(21(15)29-17)14(11-27)12-28/h7-8H,1-6H3.
What are the key properties of 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile?
2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile has a molecular weight of 428.59 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile is sourced from PubChem (CID 89095457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).