2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile

C28H15F13N4O — CID 11285336

IUPAC2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=C1C=CN(c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C=C1
InChIInChI=1S/C28H15F13N4O/c1-22(2)20(19(14-44)21(46-22)16(12-42)13-43)11-15-7-9-45(10-8-15)18-5-3-17(4-6-18)23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h3-11H,1-2H3
InChIKeyBPZSPFKADIHPLC-UHFFFAOYSA-N
MW670.43 g/mol
LogP8.59
Rot. Bonds7

About 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile

2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile (PubChem CID 11285336) has the molecular formula C28H15F13N4O and a molecular weight of 670.43 g/mol. Its IUPAC name is 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile
PubChem CID11285336
Molecular FormulaC28H15F13N4O
Molecular Weight670.43 g/mol
Exact Mass670.10
IUPAC Name2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=C1C=CN(c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C=C1
InChIInChI=1S/C28H15F13N4O/c1-22(2)20(19(14-44)21(46-22)16(12-42)13-43)11-15-7-9-45(10-8-15)18-5-3-17(4-6-18)23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h3-11H,1-2H3
InChIKeyBPZSPFKADIHPLC-UHFFFAOYSA-N
XLogP8.59
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.43
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile with MolForge

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Related Compounds

[2-[2-[4-(dimethylamino)phenyl]vinyl]-6-methyl-4H-pyran-4-ylidene]malononitrile
CID 93262
4-(dicyanomethylene)-2-methyl-6-(4-(dimethylamino)styryl)-4H-pyran
CID 688222
(e)-2-{2-[2-(4-Dimethylaminophenyl)ethenyl]-6-trifluoromethyl-4h-4-pyranylidene}malononitrile
CID 102272653
2-Dicyanomethylen-3-cyano-5,5-dimethyl-4-(4'-dihexylaminophenyl)-2,5-dihydrofuran
CID 12116422
(e)-2-(2-(4-(Diethylamino)styryl)-4h-pyran-4-ylidene)malononitrile
CID 44548612
2-[2,6-Bis[2-[4-(dimethylamino)phenyl]ethenyl]pyran-4-ylidene]propanedinitrile
CID 54247868
2-[3-Cyano-4-[(1e)-2-[4-(dimethylamino)phenyl]ethenyl]-5,5-dimethyl-2(5h)-furanylidene]propanedinitrile
CID 88996702
2-[3-Cyano-4-[3-[3-[2-[4-(diethylamino)phenyl]ethenyl]-5,5dimethyl-2-cyclohexen-1-ylidene]-1-propen-1-yl]-5,5-dimethyl-2(5h)-furanylidene]propanedinitrile
CID 123214753
2-(Dicyanomethylene)-4-[4-(dihexylamino)phenyl]-5-methyl-5-(trifluoromethyl)-2,5-dihydrofuran-3-carbonitrile
CID 11317986
2-[4-[4-(Azepan-1-yl)phenyl]-3-cyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 11350444
2-[3-Cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 11395050
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile;2,2,2-trifluoroacetic acid
CID 22622400

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile (CID 11285336) is 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=C1C=CN(c2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)C=C1.
What is the InChIKey of 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile?
The InChIKey is BPZSPFKADIHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F13N4O/c1-22(2)20(19(14-44)21(46-22)16(12-42)13-43)11-15-7-9-45(10-8-15)18-5-3-17(4-6-18)23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h3-11H,1-2H3.
What are the key properties of 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile?
2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile has a molecular weight of 670.43 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5,5-dimethyl-4-[[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-4-pyridinylidene]methyl]furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 11285336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).