2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate

C57H36F13N5O9S — CID 102176332

IUPAC2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate
SMILESCCN(CCOC(=O)c1cc(OCc2c(F)c(F)c(F)c(F)c2F)cc(OCc2c(F)c(F)c(F)c(F)c2F)c1)c1ccc(/C=C/c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)cc2COC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C57H36F13N5O9S/c1-3-74(16-17-80-55(79)29-18-33(81-26-37-44(58)48(62)52(66)49(63)45(37)59)21-34(19-29)82-27-38-46(60)50(64)53(67)51(65)47(38)61)32-7-4-28(5-8-32)6-11-40-30(25-83-43(78)14-15-75-41(76)12-13-42(75)77)20-35(85-40)9-10-39-36(24-73)54(31(22-71)23-72)84-56(39,2)57(68,69)70/h4-13,18-21H,3,14-17,25-27H2,1-2H3/b10-9+,11-6+
InChIKeyJYCUXZHMJRLNKK-HUJSXLBNSA-N
MW1213.98 g/mol
LogP11.99
Rot. Bonds21

About 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate

2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate (PubChem CID 102176332) has the molecular formula C57H36F13N5O9S and a molecular weight of 1213.98 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate
PubChem CID102176332
Molecular FormulaC57H36F13N5O9S
Molecular Weight1213.98 g/mol
Exact Mass1213.20
IUPAC Name2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate
SMILESCCN(CCOC(=O)c1cc(OCc2c(F)c(F)c(F)c(F)c2F)cc(OCc2c(F)c(F)c(F)c(F)c2F)c1)c1ccc(/C=C/c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)cc2COC(=O)CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C57H36F13N5O9S/c1-3-74(16-17-80-55(79)29-18-33(81-26-37-44(58)48(62)52(66)49(63)45(37)59)21-34(19-29)82-27-38-46(60)50(64)53(67)51(65)47(38)61)32-7-4-28(5-8-32)6-11-40-30(25-83-43(78)14-15-75-41(76)12-13-42(75)77)20-35(85-40)9-10-39-36(24-73)54(31(22-71)23-72)84-56(39,2)57(68,69)70/h4-13,18-21H,3,14-17,25-27H2,1-2H3/b10-9+,11-6+
InChIKeyJYCUXZHMJRLNKK-HUJSXLBNSA-N
XLogP11.99
TPSA192.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.98
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate with MolForge

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Related Compounds

2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-N-[4-oxo-4-[4-(1,2,2-trifluoroethenoxy)phenyl]butyl]anilino]ethyl 4-(1,2,2-trifluoroethenoxy)benzoate
CID 89372438
2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[4-[4-[2-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-3-yl]triazol-1-yl]butyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
CID 132542730
2-[N-(2-benzoyloxyethyl)-4-[[2-[3-[1-[2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl]triazol-4-yl]propoxy]-4-nitrophenyl]diazenyl]anilino]ethyl benzoate
CID 132542729
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-(2-methylprop-2-enoxy)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 88857406
2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
CID 101218552
2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102406600
2-[3-cyano-4-[(E)-2-[5-[(1E,3E)-4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 101258327
2-[3-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-(hydroxymethyl)thiophen-2-yl]ethenyl]-4,4-dibutyl-2-cyanocyclopent-2-en-1-ylidene]propanedinitrile
CID 100988732
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-ethylanilino]ethyl 3,5-dinitrobenzoate
CID 59926070
1-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]-N-ethylanilino]pentyl 4-(1,2,2-trifluoroethenyl)benzoate
CID 89079052
2-[3-cyano-4-[(E)-2-[7-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-3-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 173034437
2-[3-cyano-4-[(Z)-2-[19-[2-[4-(diethylamino)phenyl]ethenyl]-4,17,21,34-tetraoxatricyclo[16.16.0.03,20]tetratriaconta-1(18),2,19-trien-2-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 177400030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate?
The IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate (CID 102176332) is 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate.
What is the SMILES notation for 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate?
The canonical SMILES for 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate is CCN(CCOC(=O)c1cc(OCc2c(F)c(F)c(F)c(F)c2F)cc(OCc2c(F)c(F)c(F)c(F)c2F)c1)c1ccc(/C=C/c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C(F)(F)F)cc2COC(=O)CCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate?
The InChIKey is JYCUXZHMJRLNKK-HUJSXLBNSA-N. The full InChI is InChI=1S/C57H36F13N5O9S/c1-3-74(16-17-80-55(79)29-18-33(81-26-37-44(58)48(62)52(66)49(63)45(37)59)21-34(19-29)82-27-38-46(60)50(64)53(67)51(65)47(38)61)32-7-4-28(5-8-32)6-11-40-30(25-83-43(78)14-15-75-41(76)12-13-42(75)77)20-35(85-40)9-10-39-36(24-73)54(31(22-71)23-72)84-56(39,2)57(68,69)70/h4-13,18-21H,3,14-17,25-27H2,1-2H3/b10-9+,11-6+.
What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate?
2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate has a molecular weight of 1213.98 g/mol, XLogP of 11.99, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2-methyl-2-(trifluoromethyl)furan-3-yl]ethenyl]-3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl 3,5-bis[(2,3,4,5,6-pentafluorophenyl)methoxy]benzoate is sourced from PubChem (CID 102176332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).