(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile

C28H12N6 — CID 172528137

About (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile

(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile (PubChem CID 172528137) has the molecular formula C28H12N6 and a molecular weight of 432.45 g/mol. Its IUPAC name is (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

• Compound Name: (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
• PubChem CID: 172528137
• Molecular Formula: C28H12N6
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.11
• IUPAC Name: (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\c2cc(-c3cccc(-c4ccccc4)c3)ccc2-c2nc(C#N)c(C#N)nc21
• InChI: InChI=1S/C28H12N6/c1-32-25(16-31)26-22-13-20(19-9-5-8-18(12-19)17-6-3-2-4-7-17)10-11-21(22)27-28(26)34-24(15-30)23(14-29)33-27/h2-13H/b26-25+
• InChIKey: RMZASAXXJGUWOY-OCEACIFDSA-N
• XLogP: 5.74
• TPSA: 101.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	5.74
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?

The IUPAC name of (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile (CID 172528137) is (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile.

What is the SMILES notation for (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?

The canonical SMILES for (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(-c3cccc(-c4ccccc4)c3)ccc2-c2nc(C#N)c(C#N)nc21.

What is the InChIKey of (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?

The InChIKey is RMZASAXXJGUWOY-OCEACIFDSA-N. The full InChI is InChI=1S/C28H12N6/c1-32-25(16-31)26-22-13-20(19-9-5-8-18(12-19)17-6-3-2-4-7-17)10-11-21(22)27-28(26)34-24(15-30)23(14-29)33-27/h2-13H/b26-25+.

What are the key properties of (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile?

(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 432.45 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 172528137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).