N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine

C55H54N2O3Si — CID 59431032

About N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine

N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine (PubChem CID 59431032) has the molecular formula C55H54N2O3Si and a molecular weight of 819.13 g/mol. Its IUPAC name is N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine
• PubChem CID: 59431032
• Molecular Formula: C55H54N2O3Si
• Molecular Weight: 819.13 g/mol
• Exact Mass: 818.39
• IUPAC Name: N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine
• SMILES: C=Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(CCC[Si](OCC)(OCC)OCC)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C55H54N2O3Si/c1-5-42-25-33-48(34-26-42)56(54-23-13-19-46-17-9-11-21-52(46)54)50-37-29-44(30-38-50)45-31-39-51(40-32-45)57(55-24-14-20-47-18-10-12-22-53(47)55)49-35-27-43(28-36-49)16-15-41-61(58-6-2,59-7-3)60-8-4/h5,9-14,17-40H,1,6-8,15-16,41H2,2-4H3
• InChIKey: MAIYGJKXCHDIJH-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.13
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine?

The IUPAC name of N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine (CID 59431032) is N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine.

What is the SMILES notation for N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine?

The canonical SMILES for N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine is C=Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(CCC[Si](OCC)(OCC)OCC)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.

What is the InChIKey of N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine?

The InChIKey is MAIYGJKXCHDIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N2O3Si/c1-5-42-25-33-48(34-26-42)56(54-23-13-19-46-17-9-11-21-52(46)54)50-37-29-44(30-38-50)45-31-39-51(40-32-45)57(55-24-14-20-47-18-10-12-22-53(47)55)49-35-27-43(28-36-49)16-15-41-61(58-6-2,59-7-3)60-8-4/h5,9-14,17-40H,1,6-8,15-16,41H2,2-4H3.

What are the key properties of N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine?

N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine has a molecular weight of 819.13 g/mol, XLogP of 15.22, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-triethoxysilylpropyl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 59431032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).