tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane

C31H48Br2O3SSi2 — CID 90763922

About tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane

tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane (PubChem CID 90763922) has the molecular formula C31H48Br2O3SSi2 and a molecular weight of 716.77 g/mol. Its IUPAC name is tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane
• PubChem CID: 90763922
• Molecular Formula: C31H48Br2O3SSi2
• Molecular Weight: 716.77 g/mol
• Exact Mass: 714.12
• IUPAC Name: tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane
• SMILES: CCC(=CC=C(Br)Br)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1
• InChI: InChI=1S/C31H48Br2O3SSi2/c1-12-23(14-18-29(32)33)28-17-16-27(37-28)22-34-26-15-13-24(20-35-38(8,9)30(2,3)4)25(19-26)21-36-39(10,11)31(5,6)7/h13-19H,12,20-22H2,1-11H3
• InChIKey: GRIQVLMZPWKAPQ-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.77
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane (CID 90763922) is tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane is CCC(=CC=C(Br)Br)c1ccc(COc2ccc(CO[Si](C)(C)C(C)(C)C)c(CO[Si](C)(C)C(C)(C)C)c2)s1.

What is the InChIKey of tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane?

The InChIKey is GRIQVLMZPWKAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48Br2O3SSi2/c1-12-23(14-18-29(32)33)28-17-16-27(37-28)22-34-26-15-13-24(20-35-38(8,9)30(2,3)4)25(19-26)21-36-39(10,11)31(5,6)7/h13-19H,12,20-22H2,1-11H3.

What are the key properties of tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane?

tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane has a molecular weight of 716.77 g/mol, XLogP of 11.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[5-(6,6-dibromohexa-3,5-dien-3-yl)thiophen-2-yl]methoxy]phenyl]methoxy]-dimethylsilane is sourced from PubChem (CID 90763922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).