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

C69H70F6N4O10S2 — CID 89372438

IUPAC2-[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
SMILESCCCCOc1c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)sc(/C=C/c2sc(/C=C/c3ccc(N(CCCC(=O)c4ccc(OC(F)=C(F)F)cc4)CCOC(=O)c4ccc(OC(F)=C(F)F)cc4)cc3)c(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C69H70F6N4O10S2/c1-7-11-37-82-60-55(90-57(62(60)84-39-13-9-3)33-34-58-63(85-40-14-10-4)61(83-38-12-8-2)56(91-58)32-30-53-52(44-78)59(48(42-76)43-77)89-69(53,5)6)31-19-45-17-24-49(25-18-45)79(35-15-16-54(80)46-20-26-50(27-21-46)87-66(74)64(70)71)36-41-86-68(81)47-22-28-51(29-23-47)88-67(75)65(72)73/h17-34H,7-16,35-41H2,1-6H3/b31-19+,32-30+,34-33+
InChIKeyKIDGJMXTXAFEDH-XCGSAYASSA-N
MW1293.46 g/mol
LogP18.96
Rot. Bonds36

About 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

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 (PubChem CID 89372438) has the molecular formula C69H70F6N4O10S2 and a molecular weight of 1293.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID89372438
Molecular FormulaC69H70F6N4O10S2
Molecular Weight1293.46 g/mol
Exact Mass1292.44
IUPAC Name2-[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
SMILESCCCCOc1c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)sc(/C=C/c2sc(/C=C/c3ccc(N(CCCC(=O)c4ccc(OC(F)=C(F)F)cc4)CCOC(=O)c4ccc(OC(F)=C(F)F)cc4)cc3)c(OCCCC)c2OCCCC)c1OCCCC
InChIInChI=1S/C69H70F6N4O10S2/c1-7-11-37-82-60-55(90-57(62(60)84-39-13-9-3)33-34-58-63(85-40-14-10-4)61(83-38-12-8-2)56(91-58)32-30-53-52(44-78)59(48(42-76)43-77)89-69(53,5)6)31-19-45-17-24-49(25-18-45)79(35-15-16-54(80)46-20-26-50(27-21-46)87-66(74)64(70)71)36-41-86-68(81)47-22-28-51(29-23-47)88-67(75)65(72)73/h17-34H,7-16,35-41H2,1-6H3/b31-19+,32-30+,34-33+
InChIKeyKIDGJMXTXAFEDH-XCGSAYASSA-N
XLogP18.96
TPSA182.59 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.46
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[4-[2-[3,4-dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 76836900
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-[4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]benzaldehyde
CID 160875256
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
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-[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
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-methoxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile;2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;4-(dibutylamino)-2-methoxybenzaldehyde
CID 169423985
2-[3-cyano-4-[(E)-2-(4-methoxyphenyl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 132603037
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-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1c(/C=C/C2=C(C#N)C(=C(C#N)C#N)OC2(C)C)sc(/C=C/c2sc(/C=C/c3ccc(N(CCCC(=O)c4ccc(OC(F)=C(F)F)cc4)CCOC(=O)c4ccc(OC(F)=C(F)F)cc4)cc3)c(OCCCC)c2OCCCC)c1OCCCC.
What is the InChIKey of 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?
The InChIKey is KIDGJMXTXAFEDH-XCGSAYASSA-N. The full InChI is InChI=1S/C69H70F6N4O10S2/c1-7-11-37-82-60-55(90-57(62(60)84-39-13-9-3)33-34-58-63(85-40-14-10-4)61(83-38-12-8-2)56(91-58)32-30-53-52(44-78)59(48(42-76)43-77)89-69(53,5)6)31-19-45-17-24-49(25-18-45)79(35-15-16-54(80)46-20-26-50(27-21-46)87-66(74)64(70)71)36-41-86-68(81)47-22-28-51(29-23-47)88-67(75)65(72)73/h17-34H,7-16,35-41H2,1-6H3/b31-19+,32-30+,34-33+.
What are the key properties of 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?
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 has a molecular weight of 1293.46 g/mol, XLogP of 18.96, 36 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89372438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).