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

C46H57N5O3SSi — CID 122222874

IUPAC2-[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
SMILESCCN(CC)c1ccc(C(=Cc2cc(OCCO[Si](C)(C)C(C)(C)C)c(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C46H57N5O3SSi/c1-12-50(13-2)36-20-16-33(17-21-36)39(34-18-22-37(23-19-34)51(14-3)15-4)28-38-29-42(52-26-27-53-56(10,11)45(5,6)7)43(55-38)25-24-41-40(32-49)44(35(30-47)31-48)54-46(41,8)9/h16-25,28-29H,12-15,26-27H2,1-11H3/b25-24+
InChIKeyUPZLNLCBMFWCQH-OCOZRVBESA-N
MW788.15 g/mol
LogP11.37
Rot. Bonds16

About 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

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 (PubChem CID 122222874) has the molecular formula C46H57N5O3SSi and a molecular weight of 788.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID122222874
Molecular FormulaC46H57N5O3SSi
Molecular Weight788.15 g/mol
Exact Mass787.40
IUPAC Name2-[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
SMILESCCN(CC)c1ccc(C(=Cc2cc(OCCO[Si](C)(C)C(C)(C)C)c(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C46H57N5O3SSi/c1-12-50(13-2)36-20-16-33(17-21-36)39(34-18-22-37(23-19-34)51(14-3)15-4)28-38-29-42(52-26-27-53-56(10,11)45(5,6)7)43(55-38)25-24-41-40(32-49)44(35(30-47)31-48)54-46(41,8)9/h16-25,28-29H,12-15,26-27H2,1-11H3/b25-24+
InChIKeyUPZLNLCBMFWCQH-OCOZRVBESA-N
XLogP11.37
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.15
LogP ≤ 511.37
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc(C(=Cc2cc(OCCO[Si](C)(C)C(C)(C)C)c(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is UPZLNLCBMFWCQH-OCOZRVBESA-N. The full InChI is InChI=1S/C46H57N5O3SSi/c1-12-50(13-2)36-20-16-33(17-21-36)39(34-18-22-37(23-19-34)51(14-3)15-4)28-38-29-42(52-26-27-53-56(10,11)45(5,6)7)43(55-38)25-24-41-40(32-49)44(35(30-47)31-48)54-46(41,8)9/h16-25,28-29H,12-15,26-27H2,1-11H3/b25-24+.
What are the key properties of 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?
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 has a molecular weight of 788.15 g/mol, XLogP of 11.37, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122222874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).