1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane

C21H33BrOSi — CID 19869767

IUPAC1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane
SMILESCCCCCC#CC(Cc1ccc(Br)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33BrOSi/c1-7-8-9-10-11-12-20(23-24(5,6)21(2,3)4)17-18-13-15-19(22)16-14-18/h13-16,20H,7-10,17H2,1-6H3
InChIKeyIGGDETQYOZXPRT-UHFFFAOYSA-N
MW409.48 g/mol
LogP6.97
Rot. Bonds7

About 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane

1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane (PubChem CID 19869767) has the molecular formula C21H33BrOSi and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane
PubChem CID19869767
Molecular FormulaC21H33BrOSi
Molecular Weight409.48 g/mol
Exact Mass408.15
IUPAC Name1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane
SMILESCCCCCC#CC(Cc1ccc(Br)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H33BrOSi/c1-7-8-9-10-11-12-20(23-24(5,6)21(2,3)4)17-18-13-15-19(22)16-14-18/h13-16,20H,7-10,17H2,1-6H3
InChIKeyIGGDETQYOZXPRT-UHFFFAOYSA-N
XLogP6.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(4S)-dec-5-yn-4-yl]oxy-dimethylsilane
CID 154722512
[(5R)-19-bromononadec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane
CID 87948326
[(5R)-20-bromoicosa-6,15-diyn-5-yl]oxy-tert-butyl-dimethylsilane
CID 87979821
tert-butyl-[(11R)-henicosa-6,9-diyn-11-yl]oxy-dimethylsilane
CID 71377830
[(5R)-14-(3-bromopropylsulfanyl)tetradec-6-yn-5-yl]oxy-tert-butyl-dimethylsilane
CID 87948201
tert-butyl-dimethyl-[[4-(tridec-2-ynoxymethyl)phenyl]methoxy]silane
CID 10550611
tert-butyl-[(10S)-henicos-7-yn-10-yl]oxy-dimethylsilane
CID 156597203
(4-bromophenyl)methoxy-tert-butyl-dimethylsilane
CID 10859583
tert-butyl-dimethyl-[(E)-undec-3-en-5-yn-2-yl]oxysilane
CID 102072944
O-(1-phenyloct-3-yn-2-yloxy)hydroxylamine
CID 102151297
1-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]non-2-yn-1-ol;carbon monoxide;cobalt
CID 11764159
CID 11966927
CID 11966927

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane?
The IUPAC name of 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane (CID 19869767) is 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane?
The canonical SMILES for 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane is CCCCCC#CC(Cc1ccc(Br)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane?
The InChIKey is IGGDETQYOZXPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrOSi/c1-7-8-9-10-11-12-20(23-24(5,6)21(2,3)4)17-18-13-15-19(22)16-14-18/h13-16,20H,7-10,17H2,1-6H3.
What are the key properties of 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane?
1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane has a molecular weight of 409.48 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)non-3-yn-2-yloxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 19869767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).