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

C34H4F2N12 — CID 171766882

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

(3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile (PubChem CID 171766882) has the molecular formula C34H4F2N12 and a molecular weight of 618.49 g/mol. Its IUPAC name is (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
• PubChem CID: 171766882
• Molecular Formula: C34H4F2N12
• Molecular Weight: 618.49 g/mol
• Exact Mass: 618.06
• IUPAC Name: (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc([N+]#[C-])nc2F)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccc(C#N)nc1F)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C34H4F2N12/c1-43-21(13-41)30-24(16-6-5-15(9-37)47-33(16)35)18(10-38)25-19(11-39)29-27(20(12-40)26(25)30)31(22(14-42)44-2)28(32(29)46-4)17-7-8-23(45-3)48-34(17)36/h5-8H/b30-21-,31-22-
• InChIKey: MCBCDAQVBKYVFB-XRGQFMHNSA-N
• XLogP: 6.48
• TPSA: 185.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile?

The IUPAC name of (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile (CID 171766882) is (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile.

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

The canonical SMILES for (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C(c2ccc([N+]#[C-])nc2F)/C(=C(/C#N)[N+]#[C-])c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1ccc(C#N)nc1F)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is MCBCDAQVBKYVFB-XRGQFMHNSA-N. The full InChI is InChI=1S/C34H4F2N12/c1-43-21(13-41)30-24(16-6-5-15(9-37)47-33(16)35)18(10-38)25-19(11-39)29-27(20(12-40)26(25)30)31(22(14-42)44-2)28(32(29)46-4)17-7-8-23(45-3)48-34(17)36/h5-8H/b30-21-,31-22-.

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

(3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 618.49 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2-fluoro-6-isocyano-3-pyridinyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 171766882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).