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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile

C62H88N4O7S2Si — CID 58609111

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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile (PubChem CID 58609111) has the molecular formula C62H88N4O7S2Si and a molecular weight of 1093.63 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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile
• PubChem CID: 58609111
• Molecular Formula: C62H88N4O7S2Si
• Molecular Weight: 1093.63 g/mol
• Exact Mass: 1092.59
• 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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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)(CCCO)OC1=C(C#N)C#N
• InChI: InChI=1S/C62H88N4O7S2Si/c1-13-18-40-68-57-51(33-29-47-27-30-49(31-28-47)66(17-5)38-24-22-23-25-44-72-76(11,12)61(6,7)8)74-53(59(57)70-42-20-15-3)35-36-54-60(71-43-21-16-4)58(69-41-19-14-2)52(75-54)34-32-50-55(65-10)56(48(45-63)46-64)73-62(50,9)37-26-39-67/h27-36,67H,13-26,37-44H2,1-9,11-12H3/b33-29+,34-32+,36-35+
• InChIKey: MQZIBTPXLVEHJE-PJPRZQIOSA-N
• XLogP: 17.32
• TPSA: 130.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.63
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile (CID 58609111) 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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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)(CCCO)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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile?

The InChIKey is MQZIBTPXLVEHJE-PJPRZQIOSA-N. The full InChI is InChI=1S/C62H88N4O7S2Si/c1-13-18-40-68-57-51(33-29-47-27-30-49(31-28-47)66(17-5)38-24-22-23-25-44-72-76(11,12)61(6,7)8)74-53(59(57)70-42-20-15-3)35-36-54-60(71-43-21-16-4)58(69-41-19-14-2)52(75-54)34-32-50-55(65-10)56(48(45-63)46-64)73-62(50,9)37-26-39-67/h27-36,67H,13-26,37-44H2,1-9,11-12H3/b33-29+,34-32+,36-35+.

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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile has a molecular weight of 1093.63 g/mol, XLogP of 17.32, 35 rotatable bonds, 1 hydrogen bond donors, and 12 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]-5-(3-hydroxypropyl)-3-isocyano-5-methylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 58609111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).