4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile

C56H50N4Si2 — CID 140615347

About 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile

4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 140615347) has the molecular formula C56H50N4Si2 and a molecular weight of 835.22 g/mol. Its IUPAC name is 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile
• PubChem CID: 140615347
• Molecular Formula: C56H50N4Si2
• Molecular Weight: 835.22 g/mol
• Exact Mass: 834.36
• IUPAC Name: 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(/C=C/c3ccc(-c4ccc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)c5ccccc45)cc3)cc2)c2ccc([Si](C)(C)C)cc2)cc1
• InChI: InChI=1S/C56H50N4Si2/c1-58-45-22-28-47(29-23-45)59(48-30-34-51(35-31-48)61(2,3)4)46-24-16-42(17-25-46)13-12-41-14-20-44(21-15-41)53-38-39-56(55-11-9-8-10-54(53)55)60(49-26-18-43(40-57)19-27-49)50-32-36-52(37-33-50)62(5,6)7/h8-39H,2-7H3/b13-12+
• InChIKey: ZYWKSZRXXRKXGC-OUKQBFOZSA-N
• XLogP: 15.13
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.22
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile?

The IUPAC name of 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile (CID 140615347) is 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile?

The canonical SMILES for 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(/C=C/c3ccc(-c4ccc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)c5ccccc45)cc3)cc2)c2ccc([Si](C)(C)C)cc2)cc1.

What is the InChIKey of 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile?

The InChIKey is ZYWKSZRXXRKXGC-OUKQBFOZSA-N. The full InChI is InChI=1S/C56H50N4Si2/c1-58-45-22-28-47(29-23-45)59(48-30-34-51(35-31-48)61(2,3)4)46-24-16-42(17-25-46)13-12-41-14-20-44(21-15-41)53-38-39-56(55-11-9-8-10-54(53)55)60(49-26-18-43(40-57)19-27-49)50-32-36-52(37-33-50)62(5,6)7/h8-39H,2-7H3/b13-12+.

What are the key properties of 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile?

4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile has a molecular weight of 835.22 g/mol, XLogP of 15.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4-[4-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalen-1-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 140615347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).