2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C54H67F3N4O6S2 — CID 58609117

About 2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]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-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 58609117) has the molecular formula C54H67F3N4O6S2 and a molecular weight of 989.28 g/mol. Its IUPAC name is 2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]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-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 58609117
• Molecular Formula: C54H67F3N4O6S2
• Molecular Weight: 989.28 g/mol
• Exact Mass: 988.45
• IUPAC Name: 2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]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)cc4)c(OCCCC)c3OCCCC)c(OCCCC)c2OCCCC)C(C)(C(F)(F)F)OC1=C(C#N)C#N
• InChI: InChI=1S/C54H67F3N4O6S2/c1-8-13-33-63-49-43(27-23-39-21-24-41(25-22-39)61(12-5)31-19-17-18-20-32-62)68-45(51(49)65-35-15-10-3)29-30-46-52(66-36-16-11-4)50(64-34-14-9-2)44(69-46)28-26-42-47(60-7)48(40(37-58)38-59)67-53(42,6)54(55,56)57/h21-30,62H,8-20,31-36H2,1-6H3/b27-23+,28-26+,30-29+
• InChIKey: DNIKCMLWERPXMP-SJTAQMSMSA-N
• XLogP: 15.08
• TPSA: 121.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.28
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	1
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'}

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-[ethyl(6-hydroxyhexyl)amino]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-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 58609117) is 2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]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-[ethyl(6-hydroxyhexyl)amino]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-[ethyl(6-hydroxyhexyl)amino]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)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-[ethyl(6-hydroxyhexyl)amino]phenyl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is DNIKCMLWERPXMP-SJTAQMSMSA-N. The full InChI is InChI=1S/C54H67F3N4O6S2/c1-8-13-33-63-49-43(27-23-39-21-24-41(25-22-39)61(12-5)31-19-17-18-20-32-62)68-45(51(49)65-35-15-10-3)29-30-46-52(66-36-16-11-4)50(64-34-14-9-2)44(69-46)28-26-42-47(60-7)48(40(37-58)38-59)67-53(42,6)54(55,56)57/h21-30,62H,8-20,31-36H2,1-6H3/b27-23+,28-26+,30-29+.

What are the key properties of 2-[4-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[3,4-dibutoxy-5-[(E)-2-[4-[ethyl(6-hydroxyhexyl)amino]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-[ethyl(6-hydroxyhexyl)amino]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 989.28 g/mol, XLogP of 15.08, 30 rotatable bonds, 1 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-[ethyl(6-hydroxyhexyl)amino]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 58609117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).