2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C48H57F3N4OSSi — CID 102395134

About 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 102395134) has the molecular formula C48H57F3N4OSSi and a molecular weight of 823.16 g/mol. Its IUPAC name is 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 102395134
• Molecular Formula: C48H57F3N4OSSi
• Molecular Weight: 823.16 g/mol
• Exact Mass: 822.40
• IUPAC Name: 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCSC1=C(/C=C/c2ccc(N(CC)CC[Si](C)(C)C(C)(C)C)cc2)CC(C)(C)C/C1=C\C=C\C1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C48H57F3N4OSSi/c1-10-12-28-57-44-36(17-16-20-42-41(34-54)43(38(32-52)33-53)56-47(42,48(49,50)51)39-18-14-13-15-19-39)30-46(6,7)31-37(44)24-21-35-22-25-40(26-23-35)55(11-2)27-29-58(8,9)45(3,4)5/h13-26H,10-12,27-31H2,1-9H3/b20-16+,24-21+,36-17+
• InChIKey: JPGHLAJSCHLPGL-NZSONWBKSA-N
• XLogP: 13.73
• TPSA: 83.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.16
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 102395134) is 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCSC1=C(/C=C/c2ccc(N(CC)CC[Si](C)(C)C(C)(C)C)cc2)CC(C)(C)C/C1=C\C=C\C1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F.

What is the InChIKey of 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is JPGHLAJSCHLPGL-NZSONWBKSA-N. The full InChI is InChI=1S/C48H57F3N4OSSi/c1-10-12-28-57-44-36(17-16-20-42-41(34-54)43(38(32-52)33-53)56-47(42,48(49,50)51)39-18-14-13-15-19-39)30-46(6,7)31-37(44)24-21-35-22-25-40(26-23-35)55(11-2)27-29-58(8,9)45(3,4)5/h13-26H,10-12,27-31H2,1-9H3/b20-16+,24-21+,36-17+.

What are the key properties of 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 823.16 g/mol, XLogP of 13.73, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 102395134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).