(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

C25H10F4N4O2 — CID 59707667

About (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 59707667) has the molecular formula C25H10F4N4O2 and a molecular weight of 474.37 g/mol. Its IUPAC name is (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 59707667
• Molecular Formula: C25H10F4N4O2
• Molecular Weight: 474.37 g/mol
• Exact Mass: 474.07
• IUPAC Name: (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1/cc(Oc2cccc(C(F)(F)F)c2)/c(=C(\C#N)[N+]#[C-])cc1Oc1ccc(F)cc1
• InChI: InChI=1S/C25H10F4N4O2/c1-32-21(13-30)19-12-24(35-18-5-3-4-15(10-18)25(27,28)29)20(22(14-31)33-2)11-23(19)34-17-8-6-16(26)7-9-17/h3-12H/b21-19-,22-20+
• InChIKey: KVVIKKPLNPDJPW-OLAQIDGISA-N
• XLogP: 5.53
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 59707667) is (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/cc(Oc2cccc(C(F)(F)F)c2)/c(=C(\C#N)[N+]#[C-])cc1Oc1ccc(F)cc1.

What is the InChIKey of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is KVVIKKPLNPDJPW-OLAQIDGISA-N. The full InChI is InChI=1S/C25H10F4N4O2/c1-32-21(13-30)19-12-24(35-18-5-3-4-15(10-18)25(27,28)29)20(22(14-31)33-2)11-23(19)34-17-8-6-16(26)7-9-17/h3-12H/b21-19-,22-20+.

What are the key properties of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 474.37 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59707667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).