4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile

C62H54N4Si2 — CID 140615338

About 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile

4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile (PubChem CID 140615338) has the molecular formula C62H54N4Si2 and a molecular weight of 911.31 g/mol. Its IUPAC name is 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile
• PubChem CID: 140615338
• Molecular Formula: C62H54N4Si2
• Molecular Weight: 911.31 g/mol
• Exact Mass: 910.39
• IUPAC Name: 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(/C=C/c3cc(-c4ccccc4)c4cc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)cc(-c5ccccc5)c4c3)cc2)c2ccc([Si](C)(C)C)cc2)cc1
• InChI: InChI=1S/C62H54N4Si2/c1-64-50-24-30-53(31-25-50)65(54-32-36-57(37-33-54)67(2,3)4)51-26-20-45(21-27-51)18-19-47-40-59(48-14-10-8-11-15-48)62-43-56(42-60(61(62)41-47)49-16-12-9-13-17-49)66(52-28-22-46(44-63)23-29-52)55-34-38-58(39-35-55)68(5,6)7/h8-43H,2-7H3/b19-18+
• InChIKey: BZDCSWQSEJSYOM-VHEBQXMUSA-N
• XLogP: 16.80
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.31
LogP ≤ 5	16.80
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-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?

The IUPAC name of 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile (CID 140615338) is 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile.

What is the SMILES notation for 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?

The canonical SMILES for 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(/C=C/c3cc(-c4ccccc4)c4cc(N(c5ccc(C#N)cc5)c5ccc([Si](C)(C)C)cc5)cc(-c5ccccc5)c4c3)cc2)c2ccc([Si](C)(C)C)cc2)cc1.

What is the InChIKey of 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?

The InChIKey is BZDCSWQSEJSYOM-VHEBQXMUSA-N. The full InChI is InChI=1S/C62H54N4Si2/c1-64-50-24-30-53(31-25-50)65(54-32-36-57(37-33-54)67(2,3)4)51-26-20-45(21-27-51)18-19-47-40-59(48-14-10-8-11-15-48)62-43-56(42-60(61(62)41-47)49-16-12-9-13-17-49)66(52-28-22-46(44-63)23-29-52)55-34-38-58(39-35-55)68(5,6)7/h8-43H,2-7H3/b19-18+.

What are the key properties of 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile?

4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile has a molecular weight of 911.31 g/mol, XLogP of 16.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[6-[(E)-2-[4-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)phenyl]ethenyl]-4,8-diphenylnaphthalen-2-yl]-4-trimethylsilylanilino)benzonitrile is sourced from PubChem (CID 140615338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).