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

C35H4F3N11 — CID 171766757

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

(3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile (PubChem CID 171766757) has the molecular formula C35H4F3N11 and a molecular weight of 635.49 g/mol. Its IUPAC name is (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-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-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
• PubChem CID: 171766757
• Molecular Formula: C35H4F3N11
• Molecular Weight: 635.49 g/mol
• Exact Mass: 635.06
• IUPAC Name: (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile
• SMILES: [C-]#[N+]C1=C(c2cc(F)c([N+]#[C-])cc2F)/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/C35H4F3N11/c1-45-23-8-21(36)17(7-22(23)37)30-33(25(14-44)47-3)29-20(12-42)28-27(19(11-41)31(29)34(30)48-4)18(10-40)26(32(28)24(13-43)46-2)16-6-5-15(9-39)49-35(16)38/h5-8H/b32-24-,33-25-
• InChIKey: OAPLIKAASOXZGC-JMMCFOHWSA-N
• XLogP: 7.22
• TPSA: 173.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.49
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'stilbene', '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-(2,5-difluoro-4-isocyanophenyl)-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-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile (CID 171766757) is (3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-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-(2,5-difluoro-4-isocyanophenyl)-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-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C(c2cc(F)c([N+]#[C-])cc2F)/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-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile?

The InChIKey is OAPLIKAASOXZGC-JMMCFOHWSA-N. The full InChI is InChI=1S/C35H4F3N11/c1-45-23-8-21(36)17(7-22(23)37)30-33(25(14-44)47-3)29-20(12-42)28-27(19(11-41)31(29)34(30)48-4)18(10-40)26(32(28)24(13-43)46-2)16-6-5-15(9-39)49-35(16)38/h5-8H/b32-24-,33-25-.

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

(3E,5Z)-2-(6-cyano-2-fluoro-3-pyridinyl)-3,5-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 635.49 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2,5-difluoro-4-isocyanophenyl)-7-isocyano-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 171766757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).