4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile

C29F17N5 — CID 140827221

About 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile

4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile (PubChem CID 140827221) has the molecular formula C29F17N5 and a molecular weight of 741.32 g/mol. Its IUPAC name is 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile
• PubChem CID: 140827221
• Molecular Formula: C29F17N5
• Molecular Weight: 741.32 g/mol
• Exact Mass: 740.99
• IUPAC Name: 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile
• SMILES: [C-]#[N+]/C(=C1C(=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C\1=C(/C#N)c1c(F)c(F)nc(C#N)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F
• InChI: InChI=1S/C29F17N5/c1-50-26(13-19(33)24(38)15(29(44,45)46)25(39)20(13)34)12-8(5(2-47)10-16(30)7(4-49)51-27(40)21(10)35)9(12)6(3-48)11-17(31)22(36)14(28(41,42)43)23(37)18(11)32/b8-5-,9-6+,26-12-
• InChIKey: FGYSPMDELIFBJP-STUFVYQYSA-N
• XLogP: 9.12
• TPSA: 88.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.32
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

The IUPAC name of 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile (CID 140827221) is 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile.

What is the SMILES notation for 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

The canonical SMILES for 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile is [C-]#[N+]/C(=C1C(=C(/C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)C\1=C(/C#N)c1c(F)c(F)nc(C#N)c1F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F.

What is the InChIKey of 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

The InChIKey is FGYSPMDELIFBJP-STUFVYQYSA-N. The full InChI is InChI=1S/C29F17N5/c1-50-26(13-19(33)24(38)15(29(44,45)46)25(39)20(13)34)12-8(5(2-47)10-16(30)7(4-49)51-27(40)21(10)35)9(12)6(3-48)11-17(31)22(36)14(28(41,42)43)23(37)18(11)32/b8-5-,9-6+,26-12-.

What are the key properties of 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile?

4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile has a molecular weight of 741.32 g/mol, XLogP of 9.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-cyano-[(2Z,3Z)-2-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]-3-[isocyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-3,5,6-trifluoropyridine-2-carbonitrile is sourced from PubChem (CID 140827221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).