2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

C28H24F6N8 — CID 167061335

IUPAC2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC(C(F)(F)F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(C(F)(F)F)C2)=C1C#N
InChIInChI=1S/C28H24F6N8/c29-27(30,31)19-7-21(17(11-35)12-36)23(15-39)25(9-19)41-5-3-1-2-4-6-42-26-10-20(28(32,33)34)8-22(24(26)16-40)18(13-37)14-38/h19-20,41-42H,1-10H2
InChIKeyUTLLNVZWKHSPKH-UHFFFAOYSA-N
MW586.54 g/mol
LogP5.91
Rot. Bonds9

About 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 167061335) has the molecular formula C28H24F6N8 and a molecular weight of 586.54 g/mol. Its IUPAC name is 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID167061335
Molecular FormulaC28H24F6N8
Molecular Weight586.54 g/mol
Exact Mass586.20
IUPAC Name2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC(C(F)(F)F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(C(F)(F)F)C2)=C1C#N
InChIInChI=1S/C28H24F6N8/c29-27(30,31)19-7-21(17(11-35)12-36)23(15-39)25(9-19)41-5-3-1-2-4-6-42-26-10-20(28(32,33)34)8-22(24(26)16-40)18(13-37)14-38/h19-20,41-42H,1-10H2
InChIKeyUTLLNVZWKHSPKH-UHFFFAOYSA-N
XLogP5.91
TPSA166.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 55.91
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-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 167061335) is 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is N#CC(C#N)=C1CC(C(F)(F)F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(C(F)(F)F)C2)=C1C#N.
What is the InChIKey of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is UTLLNVZWKHSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N8/c29-27(30,31)19-7-21(17(11-35)12-36)23(15-39)25(9-19)41-5-3-1-2-4-6-42-26-10-20(28(32,33)34)8-22(24(26)16-40)18(13-37)14-38/h19-20,41-42H,1-10H2.
What are the key properties of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 586.54 g/mol, XLogP of 5.91, 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-(trifluoromethyl)cyclohexen-1-yl]amino]hexylamino]-5-(trifluoromethyl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 167061335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).