(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile

C49H53N3O2SSi — CID 161389928

About (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile

(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 161389928) has the molecular formula C49H53N3O2SSi and a molecular weight of 776.13 g/mol. Its IUPAC name is (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 161389928
• Molecular Formula: C49H53N3O2SSi
• Molecular Weight: 776.13 g/mol
• Exact Mass: 775.36
• IUPAC Name: (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(C(CCCC)CCCC)cc3O[Si](C)(c3ccccc3)C(C)(C)C)s2)C(C)(c2ccccc2)O/C1=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C49H53N3O2SSi/c1-10-12-20-36(21-13-11-2)38-27-26-37(45(34-38)54-56(9,48(3,4)5)42-24-18-15-19-25-42)28-29-40-30-31-41(55-40)32-33-43-46(52-8)47(44(35-50)51-7)53-49(43,6)39-22-16-14-17-23-39/h14-19,22-34,36H,10-13,20-21H2,1-6,9H3/b29-28+,33-32+,47-44+
• InChIKey: DAMLTVSBFAJCAX-ACYZYBNOSA-N
• XLogP: 13.83
• TPSA: 50.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.13
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile (CID 161389928) is (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(C(CCCC)CCCC)cc3O[Si](C)(c3ccccc3)C(C)(C)C)s2)C(C)(c2ccccc2)O/C1=C(\C#N)[N+]#[C-].

What is the InChIKey of (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile?

The InChIKey is DAMLTVSBFAJCAX-ACYZYBNOSA-N. The full InChI is InChI=1S/C49H53N3O2SSi/c1-10-12-20-36(21-13-11-2)38-27-26-37(45(34-38)54-56(9,48(3,4)5)42-24-18-15-19-25-42)28-29-40-30-31-41(55-40)32-33-43-46(52-8)47(44(35-50)51-7)53-49(43,6)39-22-16-14-17-23-39/h14-19,22-34,36H,10-13,20-21H2,1-6,9H3/b29-28+,33-32+,47-44+.

What are the key properties of (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 776.13 g/mol, XLogP of 13.83, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[4-[(E)-2-[5-[(E)-2-[2-(tert-butyl-methyl-phenylsilyl)oxy-4-nonan-5-ylphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-phenylfuran-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 161389928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).