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

C26H10F6N4O2 — CID 59707631

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

(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 59707631) has the molecular formula C26H10F6N4O2 and a molecular weight of 524.38 g/mol. Its IUPAC name is (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 59707631
• Molecular Formula: C26H10F6N4O2
• Molecular Weight: 524.38 g/mol
• Exact Mass: 524.07
• IUPAC Name: (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[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-])cc1Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H10F6N4O2/c1-35-21(13-33)19-11-24(38-18-8-4-6-16(10-18)26(30,31)32)20(22(14-34)36-2)12-23(19)37-17-7-3-5-15(9-17)25(27,28)29/h3-12H/b21-19-,22-20+
• InChIKey: GAJSZEPCQRRLIT-OLAQIDGISA-N
• XLogP: 6.41
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.38
LogP ≤ 5	6.41
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]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 59707631) is (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

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

The canonical SMILES for (2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[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-])cc1Oc1cccc(C(F)(F)F)c1.

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

The InChIKey is GAJSZEPCQRRLIT-OLAQIDGISA-N. The full InChI is InChI=1S/C26H10F6N4O2/c1-35-21(13-33)19-11-24(38-18-8-4-6-16(10-18)26(30,31)32)20(22(14-34)36-2)12-23(19)37-17-7-3-5-15(9-17)25(27,28)29/h3-12H/b21-19-,22-20+.

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

(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 524.38 g/mol, XLogP of 6.41, 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]-2,5-bis[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 59707631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).