2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile

C22F6N6Se2 — CID 158356348

About 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile

2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile (PubChem CID 158356348) has the molecular formula C22F6N6Se2 and a molecular weight of 620.19 g/mol. Its IUPAC name is 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile
• PubChem CID: 158356348
• Molecular Formula: C22F6N6Se2
• Molecular Weight: 620.19 g/mol
• Exact Mass: 621.84
• IUPAC Name: 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile
• SMILES: [C-]#[N+]/C(C#N)=c1\nc2c(F)c3c(F)c(F)c4c5[se]c(=C(C#N)C#N)nc5c(F)c(F)c4c3c(F)c2[se]1
• InChI: InChI=1S/C22F6N6Se2/c1-32-6(4-31)22-34-17-14(26)9-7(15(27)20(17)36-22)8-10(13(25)12(9)24)19-18(16(28)11(8)23)33-21(35-19)5(2-29)3-30/b22-6+
• InChIKey: XJOYSCLWFGZIJM-GEVRCRHISA-N
• XLogP: 2.79
• TPSA: 101.51 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.19
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile?

The IUPAC name of 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile (CID 158356348) is 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile?

The canonical SMILES for 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=c1\nc2c(F)c3c(F)c(F)c4c5[se]c(=C(C#N)C#N)nc5c(F)c(F)c4c3c(F)c2[se]1.

What is the InChIKey of 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile?

The InChIKey is XJOYSCLWFGZIJM-GEVRCRHISA-N. The full InChI is InChI=1S/C22F6N6Se2/c1-32-6(4-31)22-34-17-14(26)9-7(15(27)20(17)36-22)8-10(13(25)12(9)24)19-18(16(28)11(8)23)33-21(35-19)5(2-29)3-30/b22-6+.

What are the key properties of 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile?

2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile has a molecular weight of 620.19 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E)-6-[cyano(isocyano)methylidene]-3,9,11,12,19,20-hexafluoro-5,15-diselena-7,17-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1,3,7,9,11,13,17,19-octaen-16-ylidene]propanedinitrile is sourced from PubChem (CID 158356348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).