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

C28H8F12N4 — CID 123629207

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

(2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 123629207) has the molecular formula C28H8F12N4 and a molecular weight of 628.38 g/mol. Its IUPAC name is (2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 123629207
• Molecular Formula: C28H8F12N4
• Molecular Weight: 628.38 g/mol
• Exact Mass: 628.06
• IUPAC Name: (2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1/cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(C(F)(F)F)ccc1C(F)(F)F
• InChI: InChI=1S/C28H8F12N4/c1-43-23(11-41)19-9-16(18-8-14(26(32,33)34)4-6-22(18)28(38,39)40)20(24(12-42)44-2)10-15(19)17-7-13(25(29,30)31)3-5-21(17)27(35,36)37/h3-10H/b23-19-,24-20+
• InChIKey: JRIFWMKZQBZEQY-KDMDJZHMSA-N
• XLogP: 8.20
• TPSA: 56.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.38
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile (CID 123629207) is (2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile.

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

The canonical SMILES for (2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1/cc(-c2cc(C(F)(F)F)ccc2C(F)(F)F)/c(=C(\C#N)[N+]#[C-])cc1-c1cc(C(F)(F)F)ccc1C(F)(F)F.

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

The InChIKey is JRIFWMKZQBZEQY-KDMDJZHMSA-N. The full InChI is InChI=1S/C28H8F12N4/c1-43-23(11-41)19-9-16(18-8-14(26(32,33)34)4-6-22(18)28(38,39)40)20(24(12-42)44-2)10-15(19)17-7-13(25(29,30)31)3-5-21(17)27(35,36)37/h3-10H/b23-19-,24-20+.

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

(2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 628.38 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4E)-2,5-bis[2,5-bis(trifluoromethyl)phenyl]-4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 123629207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).