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

C36H38N4S2 — CID 126552318

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

2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile (PubChem CID 126552318) has the molecular formula C36H38N4S2 and a molecular weight of 590.86 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
• PubChem CID: 126552318
• Molecular Formula: C36H38N4S2
• Molecular Weight: 590.86 g/mol
• Exact Mass: 590.25
• IUPAC Name: 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile
• SMILES: CCCCCCCCc1cc2c(=C(C#N)C#N)cc3c(cc(=C(C#N)C#N)c4cc(CCCCCCCC)sc43)c2s1
• InChI: InChI=1S/C36H38N4S2/c1-3-5-7-9-11-13-15-27-17-31-29(25(21-37)22-38)19-34-33(35(31)41-27)20-30(26(23-39)24-40)32-18-28(42-36(32)34)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
• InChIKey: BAEZDRPHTRTITG-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 95.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.86
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile?

The IUPAC name of 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile (CID 126552318) is 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile.

What is the SMILES notation for 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile?

The canonical SMILES for 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile is CCCCCCCCc1cc2c(=C(C#N)C#N)cc3c(cc(=C(C#N)C#N)c4cc(CCCCCCCC)sc43)c2s1.

What is the InChIKey of 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile?

The InChIKey is BAEZDRPHTRTITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4S2/c1-3-5-7-9-11-13-15-27-17-31-29(25(21-37)22-38)19-34-33(35(31)41-27)20-30(26(23-39)24-40)32-18-28(42-36(32)34)16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3.

What are the key properties of 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile?

2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile has a molecular weight of 590.86 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(dicyanomethylidene)-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]propanedinitrile is sourced from PubChem (CID 126552318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).