4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline

C32H42BrNO2Si — CID 72984682

About 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline

4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 72984682) has the molecular formula C32H42BrNO2Si and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 72984682
• Molecular Formula: C32H42BrNO2Si
• Molecular Weight: 580.68 g/mol
• Exact Mass: 579.22
• IUPAC Name: 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(C=Cc2ccc(OCC(CO[Si](C)(C)C(C)(C)C)Cc3ccc(Br)cc3)cc2)cc1
• InChI: InChI=1S/C32H42BrNO2Si/c1-32(2,3)37(6,7)36-24-28(22-27-10-16-29(33)17-11-27)23-35-31-20-14-26(15-21-31)9-8-25-12-18-30(19-13-25)34(4)5/h8-21,28H,22-24H2,1-7H3
• InChIKey: WZBQYGAQMMIEFA-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline (CID 72984682) is 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(C=Cc2ccc(OCC(CO[Si](C)(C)C(C)(C)C)Cc3ccc(Br)cc3)cc2)cc1.

What is the InChIKey of 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline?

The InChIKey is WZBQYGAQMMIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrNO2Si/c1-32(2,3)37(6,7)36-24-28(22-27-10-16-29(33)17-11-27)23-35-31-20-14-26(15-21-31)9-8-25-12-18-30(19-13-25)34(4)5/h8-21,28H,22-24H2,1-7H3.

What are the key properties of 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline?

4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 580.68 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[(4-bromophenyl)methyl]-3-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 72984682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).