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

C30H12N6 — CID 172528076

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

(9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile (PubChem CID 172528076) has the molecular formula C30H12N6 and a molecular weight of 456.47 g/mol. Its IUPAC name is (9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

• Compound Name: (9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile
• PubChem CID: 172528076
• Molecular Formula: C30H12N6
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.11
• IUPAC Name: (9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2nc(C#N)c(C#N)nc21
• InChI: InChI=1S/C30H12N6/c1-34-27(16-33)28-24-13-18(10-11-22(24)29-30(28)36-26(15-32)25(14-31)35-29)23-12-17-6-2-3-7-19(17)20-8-4-5-9-21(20)23/h2-13H/b28-27+
• InChIKey: AUBSSBSQPCAIPZ-BYYHNAKLSA-N
• XLogP: 6.38
• TPSA: 101.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	6.38
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile (CID 172528076) is (9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile.

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

The canonical SMILES for (9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(-c3cc4ccccc4c4ccccc34)ccc2-c2nc(C#N)c(C#N)nc21.

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

The InChIKey is AUBSSBSQPCAIPZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C30H12N6/c1-34-27(16-33)28-24-13-18(10-11-22(24)29-30(28)36-26(15-32)25(14-31)35-29)23-12-17-6-2-3-7-19(17)20-8-4-5-9-21(20)23/h2-13H/b28-27+.

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

(9E)-9-[cyano(isocyano)methylidene]-7-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 456.47 g/mol, XLogP of 6.38, 1 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-phenanthren-9-ylindeno[1,2-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 172528076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).