2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile

C34H24F18N8 — CID 167061356

IUPAC2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)=C1C#N
InChIInChI=1S/C34H24F18N8/c35-27(36,29(39,40)31(43,44)33(47,48)49)19-7-21(17(11-53)12-54)23(15-57)25(9-19)59-5-3-1-2-4-6-60-26-10-20(8-22(24(26)16-58)18(13-55)14-56)28(37,38)30(41,42)32(45,46)34(50,51)52/h19-20,59-60H,1-10H2
InChIKeyRSLIFMIKCVAACZ-UHFFFAOYSA-N
MW886.59 g/mol
LogP9.73
Rot. Bonds15

About 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 167061356) has the molecular formula C34H24F18N8 and a molecular weight of 886.59 g/mol. Its IUPAC name is 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID167061356
Molecular FormulaC34H24F18N8
Molecular Weight886.59 g/mol
Exact Mass886.18
IUPAC Name2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)=C1C#N
InChIInChI=1S/C34H24F18N8/c35-27(36,29(39,40)31(43,44)33(47,48)49)19-7-21(17(11-53)12-54)23(15-57)25(9-19)59-5-3-1-2-4-6-60-26-10-20(8-22(24(26)16-58)18(13-55)14-56)28(37,38)30(41,42)32(45,46)34(50,51)52/h19-20,59-60H,1-10H2
InChIKeyRSLIFMIKCVAACZ-UHFFFAOYSA-N
XLogP9.73
TPSA166.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.59
LogP ≤ 59.73
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile with MolForge

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Related Compounds

CID 167061335
CID 167061335
CID 167061352
CID 167061352
CID 167061587
CID 167061587
CID 167061588
CID 167061588
CID 167061589
CID 167061589
CID 167061592
CID 167061592
CID 167061714
CID 167061714
CID 164996472
CID 164996472
CID 164996475
CID 164996475
CID 164996476
CID 164996476
CID 164996477
CID 164996477
CID 164996478
CID 164996478

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile (CID 167061356) is 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile is N#CC(C#N)=C1CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(NCCCCCCNC2=C(C#N)C(=C(C#N)C#N)CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2)=C1C#N.
What is the InChIKey of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is RSLIFMIKCVAACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F18N8/c35-27(36,29(39,40)31(43,44)33(47,48)49)19-7-21(17(11-53)12-54)23(15-57)25(9-19)59-5-3-1-2-4-6-60-26-10-20(8-22(24(26)16-58)18(13-55)14-56)28(37,38)30(41,42)32(45,46)34(50,51)52/h19-20,59-60H,1-10H2.
What are the key properties of 2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-[6-[[2-cyano-3-(dicyanomethylidene)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 886.59 g/mol, XLogP of 9.73, 15 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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexen-1-yl]amino]hexylamino]-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 167061356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).