2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile

C27H25F2N7 — CID 165038429

IUPAC2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(F)CC(NCCCCCCCC2=C(C#N)C(=C(C#N)C#N)CC(F)C2)=C1C#N
InChIInChI=1S/C27H25F2N7/c1-35-27(17-34)23-11-21(29)12-26(25(23)16-33)36-8-6-4-2-3-5-7-18-9-20(28)10-22(24(18)15-32)19(13-30)14-31/h20-21,36H,2-12H2/b27-23+
InChIKeyUANXLLHWZLXQKR-SLEBQGDGSA-N
MW485.54 g/mol
LogP5.82
Rot. Bonds9

About 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 165038429) has the molecular formula C27H25F2N7 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID165038429
Molecular FormulaC27H25F2N7
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1\CC(F)CC(NCCCCCCCC2=C(C#N)C(=C(C#N)C#N)CC(F)C2)=C1C#N
InChIInChI=1S/C27H25F2N7/c1-35-27(17-34)23-11-21(29)12-26(25(23)16-33)36-8-6-4-2-3-5-7-18-9-20(28)10-22(24(18)15-32)19(13-30)14-31/h20-21,36H,2-12H2/b27-23+
InChIKeyUANXLLHWZLXQKR-SLEBQGDGSA-N
XLogP5.82
TPSA135.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile (CID 165038429) is 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1\CC(F)CC(NCCCCCCCC2=C(C#N)C(=C(C#N)C#N)CC(F)C2)=C1C#N.
What is the InChIKey of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is UANXLLHWZLXQKR-SLEBQGDGSA-N. The full InChI is InChI=1S/C27H25F2N7/c1-35-27(17-34)23-11-21(29)12-26(25(23)16-33)36-8-6-4-2-3-5-7-18-9-20(28)10-22(24(18)15-32)19(13-30)14-31/h20-21,36H,2-12H2/b27-23+.
What are the key properties of 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 485.54 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-[7-[[(3E)-2-cyano-3-[cyano(isocyano)methylidene]-5-fluorocyclohexen-1-yl]amino]heptyl]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 165038429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).