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

C37H44N4O4SSi — CID 173034437

IUPAC2-[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
SMILESCCN(CC)c1ccc(/C=C/c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)c3c2OCC(C(O[SiH](C)C)C(C)(C)C)O3)cc1
InChIInChI=1S/C37H44N4O4SSi/c1-10-41(11-2)26-15-12-24(13-16-26)14-18-30-33-34(43-29(23-42-33)35(36(3,4)5)45-47(8)9)31(46-30)19-17-28-27(22-40)32(25(20-38)21-39)44-37(28,6)7/h12-19,29,35,47H,10-11,23H2,1-9H3/b18-14+,19-17+
InChIKeyWQXLQJUDSUSEJB-XVAPFDQUSA-N
MW668.94 g/mol
LogP8.26
Rot. Bonds10

About 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

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 (PubChem CID 173034437) has the molecular formula C37H44N4O4SSi and a molecular weight of 668.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID173034437
Molecular FormulaC37H44N4O4SSi
Molecular Weight668.94 g/mol
Exact Mass668.29
IUPAC Name2-[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
SMILESCCN(CC)c1ccc(/C=C/c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)c3c2OCC(C(O[SiH](C)C)C(C)(C)C)O3)cc1
InChIInChI=1S/C37H44N4O4SSi/c1-10-41(11-2)26-15-12-24(13-16-26)14-18-30-33-34(43-29(23-42-33)35(36(3,4)5)45-47(8)9)31(46-30)19-17-28-27(22-40)32(25(20-38)21-39)44-37(28,6)7/h12-19,29,35,47H,10-11,23H2,1-9H3/b18-14+,19-17+
InChIKeyWQXLQJUDSUSEJB-XVAPFDQUSA-N
XLogP8.26
TPSA111.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.94
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 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-[6-[tert-butyl(dimethyl)silyl]oxyhexyl-ethylamino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 58609090
2-[4-[2-[3,4-Dibutoxy-5-[2-[3,4-dibutoxy-5-[2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl-ethylamino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 76836880
2-[4-[(E)-2-[7-[(E)-2-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 173554114
2-[4-[(E)-2-[5-[2,2-bis[4-(diethylamino)phenyl]ethenyl]-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 122222874
2-[4-[(E)-2-[5-[2,2-bis[4-(diethylamino)phenyl]ethenyl]-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile;propan-2-one
CID 168338901
2-[3-(dicyanomethylidene)-2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,4-dihexoxythiophen-2-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 10908579
2-[3-(dicyanomethylidene)-2-[[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylidene]inden-1-ylidene]propanedinitrile
CID 11027931
2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl-ethylamino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile
CID 58609111
2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[6-[tert-butyl(dimethyl)silyl]oxyhexyl-ethylamino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 58609119
2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-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 58609122
(2E)-2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-(diethylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile
CID 60077799
4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]-N,N-diethylaniline
CID 66959150

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc(/C=C/c2sc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)c3c2OCC(C(O[SiH](C)C)C(C)(C)C)O3)cc1.
What is the InChIKey of 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?
The InChIKey is WQXLQJUDSUSEJB-XVAPFDQUSA-N. The full InChI is InChI=1S/C37H44N4O4SSi/c1-10-41(11-2)26-15-12-24(13-16-26)14-18-30-33-34(43-29(23-42-33)35(36(3,4)5)45-47(8)9)31(46-30)19-17-28-27(22-40)32(25(20-38)21-39)44-37(28,6)7/h12-19,29,35,47H,10-11,23H2,1-9H3/b18-14+,19-17+.
What are the key properties of 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?
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 has a molecular weight of 668.94 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173034437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).