3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile

C33H5F4N9 — CID 171766886

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

3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile (PubChem CID 171766886) has the molecular formula C33H5F4N9 and a molecular weight of 603.46 g/mol. Its IUPAC name is 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile
• PubChem CID: 171766886
• Molecular Formula: C33H5F4N9
• Molecular Weight: 603.46 g/mol
• Exact Mass: 603.06
• IUPAC Name: 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2cc(F)c([N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(F)c21)C(C#N)=C(c1ccc(F)nc1C#N)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C33H5F4N9/c1-42-21-9-19(34)15(8-20(21)35)30-29(24(13-41)44-3)17-7-16-27(32(37)31(17)33(30)45-4)18(10-38)26(28(16)23(12-40)43-2)14-5-6-25(36)46-22(14)11-39/h5-9H/b28-23+,29-24-
• InChIKey: VSWKPUGCWPDLFL-ABHBNJMISA-N
• XLogP: 7.62
• TPSA: 125.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile?

The IUPAC name of 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile (CID 171766886) is 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile.

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

The canonical SMILES for 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile is [C-]#[N+]C1=C(c2cc(F)c([N+]#[C-])cc2F)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(F)c21)C(C#N)=C(c1ccc(F)nc1C#N)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is VSWKPUGCWPDLFL-ABHBNJMISA-N. The full InChI is InChI=1S/C33H5F4N9/c1-42-21-9-19(34)15(8-20(21)35)30-29(24(13-41)44-3)17-7-16-27(32(37)31(17)33(30)45-4)18(10-38)26(28(16)23(12-40)43-2)14-5-6-25(36)46-22(14)11-39/h5-9H/b28-23+,29-24-.

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

3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile has a molecular weight of 603.46 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,7Z)-3-cyano-1,7-bis[cyano(isocyano)methylidene]-6-(2,5-difluoro-4-isocyanophenyl)-4-fluoro-5-isocyano-s-indacen-2-yl]-6-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 171766886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).