(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile

C36H11F3N8O — CID 158023418

About (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile

(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile (PubChem CID 158023418) has the molecular formula C36H11F3N8O and a molecular weight of 628.53 g/mol. Its IUPAC name is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile
• PubChem CID: 158023418
• Molecular Formula: C36H11F3N8O
• Molecular Weight: 628.53 g/mol
• Exact Mass: 628.10
• IUPAC Name: (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2C)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)cc1OC(F)(F)F)=C3C#N
• InChI: InChI=1S/C36H11F3N8O/c1-18-10-20(44-2)7-9-21(18)34-33(29(17-43)46-4)25-12-23-24(13-26(25)35(34)47-5)32(28(16-42)45-3)31(27(23)15-41)22-8-6-19(14-40)11-30(22)48-36(37,38)39/h6-13H,1H3/b32-28+,33-29-
• InChIKey: FJQNMTXXQILQPU-RYJJHBMFSA-N
• XLogP: 8.87
• TPSA: 121.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	8.87
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile?

The IUPAC name of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile (CID 158023418) is (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile.

What is the SMILES notation for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile?

The canonical SMILES for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc([N+]#[C-])cc2C)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)cc1OC(F)(F)F)=C3C#N.

What is the InChIKey of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile?

The InChIKey is FJQNMTXXQILQPU-RYJJHBMFSA-N. The full InChI is InChI=1S/C36H11F3N8O/c1-18-10-20(44-2)7-9-21(18)34-33(29(17-43)46-4)25-12-23-24(13-26(25)35(34)47-5)32(28(16-42)45-3)31(27(23)15-41)22-8-6-19(14-40)11-30(22)48-36(37,38)39/h6-13H,1H3/b32-28+,33-29-.

What are the key properties of (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile?

(3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile has a molecular weight of 628.53 g/mol, XLogP of 8.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-2-(trifluoromethoxy)phenyl]-5-isocyano-6-(4-isocyano-2-methylphenyl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 158023418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).