(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile

C26H2F4N12 — CID 171763967

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile (PubChem CID 171763967) has the molecular formula C26H2F4N12 and a molecular weight of 558.38 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile
• PubChem CID: 171763967
• Molecular Formula: C26H2F4N12
• Molecular Weight: 558.38 g/mol
• Exact Mass: 558.05
• IUPAC Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2nc(F)nc(F)n2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1nc(F)nc(F)n1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C26H2F4N12/c1-34-14(7-32)16-10-5-11-12(4-9(10)13(6-31)18(16)21-37-23(27)41-24(28)38-21)20(36-3)19(17(11)15(8-33)35-2)22-39-25(29)42-26(30)40-22/h4-5H/b16-14+,17-15-
• InChIKey: SYTGDTJOPUBSKJ-GGTPAPDOSA-N
• XLogP: 4.17
• TPSA: 161.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.38
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile (CID 171763967) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2nc(F)nc(F)n2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1nc(F)nc(F)n1)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is SYTGDTJOPUBSKJ-GGTPAPDOSA-N. The full InChI is InChI=1S/C26H2F4N12/c1-34-14(7-32)16-10-5-11-12(4-9(10)13(6-31)18(16)21-37-23(27)41-24(28)38-21)20(36-3)19(17(11)15(8-33)35-2)22-39-25(29)42-26(30)40-22/h4-5H/b16-14+,17-15-.

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile has a molecular weight of 558.38 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-7-isocyano-s-indacene-1-carbonitrile is sourced from PubChem (CID 171763967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).