2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C61H61F3N4O3S2Si — CID 174068859

IUPAC2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2-c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21
InChIInChI=1S/C61H61F3N4O3S2Si/c1-7-9-11-21-35-59(34-10-8-2)52-39-54(43-28-30-46(31-29-43)68(6)36-37-69-74(58(3,4)5,48-24-17-13-18-25-48)49-26-19-14-20-27-49)73-56(52)57-53(70-59)38-47(72-57)32-33-51-50(42-67)55(44(40-65)41-66)71-60(51,61(62,63)64)45-22-15-12-16-23-45/h12-20,22-33,38-39H,7-11,21,34-37H2,1-6H3/b33-32+
InChIKeyXOTVXMMAOPKNSN-ULIFNZDWSA-N
MW1047.40 g/mol
LogP15.53
Rot. Bonds19

About 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 174068859) has the molecular formula C61H61F3N4O3S2Si and a molecular weight of 1047.40 g/mol. Its IUPAC name is 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID174068859
Molecular FormulaC61H61F3N4O3S2Si
Molecular Weight1047.40 g/mol
Exact Mass1046.39
IUPAC Name2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCC1(CCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2-c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21
InChIInChI=1S/C61H61F3N4O3S2Si/c1-7-9-11-21-35-59(34-10-8-2)52-39-54(43-28-30-46(31-29-43)68(6)36-37-69-74(58(3,4)5,48-24-17-13-18-25-48)49-26-19-14-20-27-49)73-56(52)57-53(70-59)38-47(72-57)32-33-51-50(42-67)55(44(40-65)41-66)71-60(51,61(62,63)64)45-22-15-12-16-23-45/h12-20,22-33,38-39H,7-11,21,34-37H2,1-6H3/b33-32+
InChIKeyXOTVXMMAOPKNSN-ULIFNZDWSA-N
XLogP15.53
TPSA102.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.40
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 174068859) is 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCC1(CCCC)Oc2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2-c2sc(-c3ccc(N(C)CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21.
What is the InChIKey of 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is XOTVXMMAOPKNSN-ULIFNZDWSA-N. The full InChI is InChI=1S/C61H61F3N4O3S2Si/c1-7-9-11-21-35-59(34-10-8-2)52-39-54(43-28-30-46(31-29-43)68(6)36-37-69-74(58(3,4)5,48-24-17-13-18-25-48)49-26-19-14-20-27-49)73-56(52)57-53(70-59)38-47(72-57)32-33-51-50(42-67)55(44(40-65)41-66)71-60(51,61(62,63)64)45-22-15-12-16-23-45/h12-20,22-33,38-39H,7-11,21,34-37H2,1-6H3/b33-32+.
What are the key properties of 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 1047.40 g/mol, XLogP of 15.53, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[8-butyl-11-[4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]phenyl]-8-hexyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 174068859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).