2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile

C28H22N4S2 — CID 102232592

IUPAC2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile
SMILESCCCCc1cc2c(cc(CCCC)c3cc(=C(C#N)C#N)sc32)c2sc(=C(C#N)C#N)cc12
InChIInChI=1S/C28H22N4S2/c1-3-5-7-17-9-23-24(27-21(17)11-25(33-27)19(13-29)14-30)10-18(8-6-4-2)22-12-26(34-28(22)23)20(15-31)16-32/h9-12H,3-8H2,1-2H3
InChIKeyDDYOHBZPINHTEV-UHFFFAOYSA-N
MW478.65 g/mol
LogP6.35
Rot. Bonds6

About 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile

2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile (PubChem CID 102232592) has the molecular formula C28H22N4S2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile
PubChem CID102232592
Molecular FormulaC28H22N4S2
Molecular Weight478.65 g/mol
Exact Mass478.13
IUPAC Name2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile
SMILESCCCCc1cc2c(cc(CCCC)c3cc(=C(C#N)C#N)sc32)c2sc(=C(C#N)C#N)cc12
InChIInChI=1S/C28H22N4S2/c1-3-5-7-17-9-23-24(27-21(17)11-25(33-27)19(13-29)14-30)10-18(8-6-4-2)22-12-26(34-28(22)23)20(15-31)16-32/h9-12H,3-8H2,1-2H3
InChIKeyDDYOHBZPINHTEV-UHFFFAOYSA-N
XLogP6.35
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
CID 126552318
5,10-didecyl-[1]benzothiolo[7,6-g][1]benzothiole
CID 102109228
2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 15700736
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
CID 123285719
2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile
CID 177394873
2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 102508669
2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile
CID 123969622
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
3-butyl-1-benzothiophene-5-carbonitrile
CID 10703901
2-(6-butyl-3-oxoinden-1-ylidene)propanedinitrile
CID 134411867
2-[2-(dicyanomethylidene)-4,8-bis[4-(trifluoromethoxy)phenyl]thieno[2,3-f][1]benzothiol-6-ylidene]propanedinitrile
CID 146416517
2-[4-[7-(dicyanomethylidene)-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-hexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 102371903

Frequently Asked Questions

What is the IUPAC name of 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile?
The IUPAC name of 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile (CID 102232592) is 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile is CCCCc1cc2c(cc(CCCC)c3cc(=C(C#N)C#N)sc32)c2sc(=C(C#N)C#N)cc12.
What is the InChIKey of 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile?
The InChIKey is DDYOHBZPINHTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4S2/c1-3-5-7-17-9-23-24(27-21(17)11-25(33-27)19(13-29)14-30)10-18(8-6-4-2)22-12-26(34-28(22)23)20(15-31)16-32/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile?
2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile has a molecular weight of 478.65 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile is sourced from PubChem (CID 102232592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).