(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile

C34H12FN7 — CID 164976247

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile (PubChem CID 164976247) has the molecular formula C34H12FN7 and a molecular weight of 537.52 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile
• PubChem CID: 164976247
• Molecular Formula: C34H12FN7
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.11
• IUPAC Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(F)c21)C(C#N)=C(c1ccc(C#N)cc1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C34H12FN7/c1-18-5-9-21(10-6-18)28-31(26(17-39)41-3)23-13-22-29(33(35)32(23)34(28)42-4)24(15-37)27(30(22)25(16-38)40-2)20-11-7-19(14-36)8-12-20/h5-13H,1H3/b30-25+,31-26-
• InChIKey: WLACOSKIQAHQPS-BENVAKDZSA-N
• XLogP: 7.56
• TPSA: 108.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile?

The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile (CID 164976247) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile.

What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile?

The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(F)c21)C(C#N)=C(c1ccc(C#N)cc1)/C3=C(\C#N)[N+]#[C-].

What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile?

The InChIKey is WLACOSKIQAHQPS-BENVAKDZSA-N. The full InChI is InChI=1S/C34H12FN7/c1-18-5-9-21(10-6-18)28-31(26(17-39)41-3)23-13-22-29(33(35)32(23)34(28)42-4)24(15-37)27(30(22)25(16-38)40-2)20-11-7-19(14-36)8-12-20/h5-13H,1H3/b30-25+,31-26-.

What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile?

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile has a molecular weight of 537.52 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2-(4-cyanophenyl)-8-fluoro-7-isocyano-6-(4-methylphenyl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 164976247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).