(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile

C26F6N12 — CID 171763978

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

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile (PubChem CID 171763978) has the molecular formula C26F6N12 and a molecular weight of 594.36 g/mol. Its IUPAC name is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile
• PubChem CID: 171763978
• Molecular Formula: C26F6N12
• Molecular Weight: 594.36 g/mol
• Exact Mass: 594.03
• IUPAC Name: (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2nc(F)nc(F)n2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1nc(F)nc(F)n1)=C3C#N
• InChI: InChI=1S/C26F6N12/c1-36-8(5-34)12-11(21-39-23(29)43-24(30)40-21)7(4-33)10-14(12)19(28)16-15(18(10)27)13(9(6-35)37-2)17(20(16)38-3)22-41-25(31)44-26(32)42-22/b12-8-,13-9-
• InChIKey: ZJTDDIULSNCNSA-JMVBYTIWSA-N
• XLogP: 4.45
• TPSA: 161.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.36
LogP ≤ 5	4.45
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 (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile?

The IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile (CID 171763978) is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2nc(F)nc(F)n2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1nc(F)nc(F)n1)=C3C#N.

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

The InChIKey is ZJTDDIULSNCNSA-JMVBYTIWSA-N. The full InChI is InChI=1S/C26F6N12/c1-36-8(5-34)12-11(21-39-23(29)43-24(30)40-21)7(4-33)10-14(12)19(28)16-15(18(10)27)13(9(6-35)37-2)17(20(16)38-3)22-41-25(31)44-26(32)42-22/b12-8-,13-9-.

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

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile has a molecular weight of 594.36 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2,6-bis(4,6-difluoro-1,3,5-triazin-2-yl)-4,8-difluoro-5-isocyano-s-indacene-1-carbonitrile is sourced from PubChem (CID 171763978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).