2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

C40H16F4N8 — CID 58918519

About 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile

2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (PubChem CID 58918519) has the molecular formula C40H16F4N8 and a molecular weight of 684.62 g/mol. Its IUPAC name is 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 58918519
• Molecular Formula: C40H16F4N8
• Molecular Weight: 684.62 g/mol
• Exact Mass: 684.14
• IUPAC Name: 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=c1c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c(=C(C#N)[N+]#[C-])c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12
• InChI: InChI=1S/C40H16F4N8/c1-47-29(19-45)31-37-39(51-35(23-7-15-27(43)16-8-23)33(49-37)21-3-11-25(41)12-4-21)32(30(20-46)48-2)40-38(31)50-34(22-5-13-26(42)14-6-22)36(52-40)24-9-17-28(44)18-10-24/h3-18H/b31-29-,32-30+
• InChIKey: VZDCFFFNZKWGAF-SNQKRLHOSA-N
• XLogP: 7.90
• TPSA: 107.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile (CID 58918519) is 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=c1c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c(=C(C#N)[N+]#[C-])c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc12.

What is the InChIKey of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?

The InChIKey is VZDCFFFNZKWGAF-SNQKRLHOSA-N. The full InChI is InChI=1S/C40H16F4N8/c1-47-29(19-45)31-37-39(51-35(23-7-15-27(43)16-8-23)33(49-37)21-3-11-25(41)12-4-21)32(30(20-46)48-2)40-38(31)50-34(22-5-13-26(42)14-6-22)36(52-40)24-9-17-28(44)18-10-24/h3-18H/b31-29-,32-30+.

What are the key properties of 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile?

2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile has a molecular weight of 684.62 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[cyano(isocyano)methylidene]-2,3,7,8-tetrakis(4-fluorophenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58918519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).