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

C60H81F3N4O6S2Si — CID 58609090

About 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

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 (PubChem CID 58609090) has the molecular formula C60H81F3N4O6S2Si and a molecular weight of 1103.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58609090
• Molecular Formula: C60H81F3N4O6S2Si
• Molecular Weight: 1103.54 g/mol
• Exact Mass: 1102.53
• IUPAC Name: 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
• SMILES: [C-]#[N+]C1=C(/C=C/c2sc(/C=C/c3sc(/C=C/c4ccc(N(CC)CCCCCCO[Si](C)(C)C(C)(C)C)cc4)c(OCCCC)c3OCCCC)c(OCCCC)c2OCCCC)C(C)(C(F)(F)F)OC1=C(C#N)C#N
• InChI: InChI=1S/C60H81F3N4O6S2Si/c1-13-18-37-68-54-48(32-28-44-26-29-46(30-27-44)67(17-5)36-24-22-23-25-41-72-76(11,12)58(6,7)8)74-50(56(54)70-39-20-15-3)34-35-51-57(71-40-21-16-4)55(69-38-19-14-2)49(75-51)33-31-47-52(66-10)53(45(42-64)43-65)73-59(47,9)60(61,62)63/h26-35H,13-25,36-41H2,1-9,11-12H3/b32-28+,33-31+,35-34+
• InChIKey: QGTYSINQWKBQMJ-IDLJQSKXSA-N
• XLogP: 18.11
• TPSA: 110.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.54
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'Carbo_cation/anion', '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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]C1=C(/C=C/c2sc(/C=C/c3sc(/C=C/c4ccc(N(CC)CCCCCCO[Si](C)(C)C(C)(C)C)cc4)c(OCCCC)c3OCCCC)c(OCCCC)c2OCCCC)C(C)(C(F)(F)F)OC1=C(C#N)C#N.

What is the InChIKey of 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?

The InChIKey is QGTYSINQWKBQMJ-IDLJQSKXSA-N. The full InChI is InChI=1S/C60H81F3N4O6S2Si/c1-13-18-37-68-54-48(32-28-44-26-29-46(30-27-44)67(17-5)36-24-22-23-25-41-72-76(11,12)58(6,7)8)74-50(56(54)70-39-20-15-3)34-35-51-57(71-40-21-16-4)55(69-38-19-14-2)49(75-51)33-31-47-52(66-10)53(45(42-64)43-65)73-59(47,9)60(61,62)63/h26-35H,13-25,36-41H2,1-9,11-12H3/b32-28+,33-31+,35-34+.

What are the key properties of 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?

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 has a molecular weight of 1103.54 g/mol, XLogP of 18.11, 32 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58609090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).