2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C59H58F3N5O2S2Si — CID 171455051

About 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171455051) has the molecular formula C59H58F3N5O2S2Si and a molecular weight of 1018.36 g/mol. Its IUPAC name is 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 171455051
• Molecular Formula: C59H58F3N5O2S2Si
• Molecular Weight: 1018.36 g/mol
• Exact Mass: 1017.38
• IUPAC Name: 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: CCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2c2sc(-c3ccc(N(C)CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21
• InChI: InChI=1S/C59H58F3N5O2S2Si/c1-6-7-8-9-10-20-35-67-51-37-46(32-33-50-49(41-65)54(43(39-63)40-64)69-58(50,59(60,61)62)44-22-14-11-15-23-44)70-55(51)56-52(67)38-53(71-56)42-28-30-45(31-29-42)66(5)34-21-36-68-72(57(2,3)4,47-24-16-12-17-25-47)48-26-18-13-19-27-48/h11-19,22-33,37-38H,6-10,20-21,34-36H2,1-5H3/b33-32+
• InChIKey: WVXNYPUSORUXDU-ULIFNZDWSA-N
• XLogP: 14.97
• TPSA: 98.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.36
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171455051) is 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCCCn1c2cc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(c3ccccc3)C(F)(F)F)sc2c2sc(-c3ccc(N(C)CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cc3)cc21.

What is the InChIKey of 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is WVXNYPUSORUXDU-ULIFNZDWSA-N. The full InChI is InChI=1S/C59H58F3N5O2S2Si/c1-6-7-8-9-10-20-35-67-51-37-46(32-33-50-49(41-65)54(43(39-63)40-64)69-58(50,59(60,61)62)44-22-14-11-15-23-44)70-55(51)56-52(67)38-53(71-56)42-28-30-45(31-29-42)66(5)34-21-36-68-72(57(2,3)4,47-24-16-12-17-25-47)48-26-18-13-19-27-48/h11-19,22-33,37-38H,6-10,20-21,34-36H2,1-5H3/b33-32+.

What are the key properties of 2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 1018.36 g/mol, XLogP of 14.97, 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-[10-[4-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171455051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).