2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile

C26H24F2N8 — CID 167061352

IUPAC2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC(F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(F)C2)=C1C#N
InChIInChI=1S/C26H24F2N8/c27-19-7-21(17(11-29)12-30)23(15-33)25(9-19)35-5-3-1-2-4-6-36-26-10-20(28)8-22(24(26)16-34)18(13-31)14-32/h19-20,35-36H,1-10H2
InChIKeyYGOBYIXOCFZBDO-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.23
Rot. Bonds9

About 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 167061352) has the molecular formula C26H24F2N8 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID167061352
Molecular FormulaC26H24F2N8
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC(F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(F)C2)=C1C#N
InChIInChI=1S/C26H24F2N8/c27-19-7-21(17(11-29)12-30)23(15-33)25(9-19)35-5-3-1-2-4-6-36-26-10-20(28)8-22(24(26)16-34)18(13-31)14-32/h19-20,35-36H,1-10H2
InChIKeyYGOBYIXOCFZBDO-UHFFFAOYSA-N
XLogP4.23
TPSA166.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile (CID 167061352) is 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile is N#CC(C#N)=C1CC(F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(F)C2)=C1C#N.
What is the InChIKey of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is YGOBYIXOCFZBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8/c27-19-7-21(17(11-29)12-30)23(15-33)25(9-19)35-5-3-1-2-4-6-36-26-10-20(28)8-22(24(26)16-34)18(13-31)14-32/h19-20,35-36H,1-10H2.
What are the key properties of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 486.53 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-fluorocyclohexen-1-yl]amino]hexylamino]-5-fluorocyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 167061352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).