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

C26H20N6Si2 — CID 153489531

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile (PubChem CID 153489531) has the molecular formula C26H20N6Si2 and a molecular weight of 472.66 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile
• PubChem CID: 153489531
• Molecular Formula: C26H20N6Si2
• Molecular Weight: 472.66 g/mol
• Exact Mass: 472.13
• IUPAC Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C([Si](C)(C)C)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C([Si](C)(C)C)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C26H20N6Si2/c1-30-20(13-28)22-16-11-17-18(10-15(16)19(12-27)25(22)33(4,5)6)24(32-3)26(34(7,8)9)23(17)21(14-29)31-2/h10-11H,4-9H3/b22-20+,23-21-
• InChIKey: LKHZQCJPOUOYSS-JKZRTEGISA-N
• XLogP: 6.68
• TPSA: 84.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile (CID 153489531) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C([Si](C)(C)C)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C([Si](C)(C)C)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is LKHZQCJPOUOYSS-JKZRTEGISA-N. The full InChI is InChI=1S/C26H20N6Si2/c1-30-20(13-28)22-16-11-17-18(10-15(16)19(12-27)25(22)33(4,5)6)24(32-3)26(34(7,8)9)23(17)21(14-29)31-2/h10-11H,4-9H3/b22-20+,23-21-.

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile has a molecular weight of 472.66 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(trimethylsilyl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 153489531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).