2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile

C20H17N5S — CID 154721552

About 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile

2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile (PubChem CID 154721552) has the molecular formula C20H17N5S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile
• PubChem CID: 154721552
• Molecular Formula: C20H17N5S
• Molecular Weight: 359.46 g/mol
• Exact Mass: 359.12
• IUPAC Name: 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile
• SMILES: N#CC(C#N)=Cc1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)s1
• InChI: InChI=1S/C20H17N5S/c21-12-14(13-22)9-18-5-6-19(26-18)24-23-17-10-15-3-1-7-25-8-2-4-16(11-17)20(15)25/h5-6,9-11H,1-4,7-8H2/b24-23+
• InChIKey: JCHUPLSACGXWCF-WCWDXBQESA-N
• XLogP: 5.29
• TPSA: 75.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile?

The IUPAC name of 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile (CID 154721552) is 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile.

What is the SMILES notation for 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile?

The canonical SMILES for 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(/N=N/c2cc3c4c(c2)CCCN4CCC3)s1.

What is the InChIKey of 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile?

The InChIKey is JCHUPLSACGXWCF-WCWDXBQESA-N. The full InChI is InChI=1S/C20H17N5S/c21-12-14(13-22)9-18-5-6-19(26-18)24-23-17-10-15-3-1-7-25-8-2-4-16(11-17)20(15)25/h5-6,9-11H,1-4,7-8H2/b24-23+.

What are the key properties of 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile?

2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile has a molecular weight of 359.46 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)thiophen-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 154721552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).