tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane

C18H26Br2OSi — CID 87503870

IUPACtert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane
SMILESCC/C(=C/C=C(Br)Br)c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C18H26Br2OSi/c1-7-14(11-12-17(19)20)15-9-8-10-16(13-15)21-22(5,6)18(2,3)4/h8-13H,7H2,1-6H3/b14-11-
InChIKeyFAZFUKWGXDAINV-KAMYIIQDSA-N
MW446.30 g/mol
LogP7.50
Rot. Bonds5

About tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane

tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane (PubChem CID 87503870) has the molecular formula C18H26Br2OSi and a molecular weight of 446.30 g/mol. Its IUPAC name is tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane
PubChem CID87503870
Molecular FormulaC18H26Br2OSi
Molecular Weight446.30 g/mol
Exact Mass444.01
IUPAC Nametert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane
SMILESCC/C(=C/C=C(Br)Br)c1cccc(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C18H26Br2OSi/c1-7-14(11-12-17(19)20)15-9-8-10-16(13-15)21-22(5,6)18(2,3)4/h8-13H,7H2,1-6H3/b14-11-
InChIKeyFAZFUKWGXDAINV-KAMYIIQDSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane (CID 87503870) is tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane is CC/C(=C/C=C(Br)Br)c1cccc(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane?
The InChIKey is FAZFUKWGXDAINV-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H26Br2OSi/c1-7-14(11-12-17(19)20)15-9-8-10-16(13-15)21-22(5,6)18(2,3)4/h8-13H,7H2,1-6H3/b14-11-.
What are the key properties of tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane?
tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane has a molecular weight of 446.30 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(3Z)-6,6-dibromohexa-3,5-dien-3-yl]phenoxy]-dimethylsilane is sourced from PubChem (CID 87503870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).