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-5,5-dimethylfuran-2-ylidene]propanedinitrile

C60H84N4O6S2Si — CID 58609119

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-5,5-dimethylfuran-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-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 58609119) has the molecular formula C60H84N4O6S2Si and a molecular weight of 1049.57 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-5,5-dimethylfuran-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-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 58609119
• Molecular Formula: C60H84N4O6S2Si
• Molecular Weight: 1049.57 g/mol
• Exact Mass: 1048.56
• 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-5,5-dimethylfuran-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)OC1=C(C#N)C#N
• InChI: InChI=1S/C60H84N4O6S2Si/c1-14-19-38-65-55-49(33-29-45-27-30-47(31-28-45)64(18-5)37-25-23-24-26-42-69-73(12,13)59(6,7)8)71-51(57(55)67-40-21-16-3)35-36-52-58(68-41-22-17-4)56(66-39-20-15-2)50(72-52)34-32-48-53(63-11)54(46(43-61)44-62)70-60(48,9)10/h27-36H,14-26,37-42H2,1-10,12-13H3/b33-29+,34-32+,36-35+
• InChIKey: NXHYVKVYEWDTNQ-PJPRZQIOSA-N
• XLogP: 17.57
• TPSA: 110.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.57
LogP ≤ 5	17.57
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-5,5-dimethylfuran-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-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 58609119) 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-5,5-dimethylfuran-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-5,5-dimethylfuran-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-5,5-dimethylfuran-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)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-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is NXHYVKVYEWDTNQ-PJPRZQIOSA-N. The full InChI is InChI=1S/C60H84N4O6S2Si/c1-14-19-38-65-55-49(33-29-45-27-30-47(31-28-45)64(18-5)37-25-23-24-26-42-69-73(12,13)59(6,7)8)71-51(57(55)67-40-21-16-3)35-36-52-58(68-41-22-17-4)56(66-39-20-15-2)50(72-52)34-32-48-53(63-11)54(46(43-61)44-62)70-60(48,9)10/h27-36H,14-26,37-42H2,1-10,12-13H3/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]-3-isocyano-5,5-dimethylfuran-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-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 1049.57 g/mol, XLogP of 17.57, 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-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 58609119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).