2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane

C24H30Br2Si — CID 23231233

IUPAC2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#C[Si](C)(C)C)cc1Br
InChIInChI=1S/C24H30Br2Si/c1-16-11-19(24(3,4)5)12-17(2)20(16)15-21-22(25)13-18(14-23(21)26)9-10-27(6,7)8/h11-14H,15H2,1-8H3
InChIKeyBBMKZESKKBCFOF-UHFFFAOYSA-N
MW506.40 g/mol
LogP7.95
Rot. Bonds2

About 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane

2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane (PubChem CID 23231233) has the molecular formula C24H30Br2Si and a molecular weight of 506.40 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane
PubChem CID23231233
Molecular FormulaC24H30Br2Si
Molecular Weight506.40 g/mol
Exact Mass504.05
IUPAC Name2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#C[Si](C)(C)C)cc1Br
InChIInChI=1S/C24H30Br2Si/c1-16-11-19(24(3,4)5)12-17(2)20(16)15-21-22(25)13-18(14-23(21)26)9-10-27(6,7)8/h11-14H,15H2,1-8H3
InChIKeyBBMKZESKKBCFOF-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Bromonaphthalen-2-yl)ethynyl-triethylsilane
CID 10807465
1,3-Dibromo-5-tert-butyl-2-[[4-propan-2-yl-2,6-bis(trifluoromethyl)phenyl]methyl]benzene
CID 91021135
2,2',6,6'-Tetrabromo-4,4'-di-tert-butyl-1,1'-biphenyl
CID 71349764
2,2'-Dibromo-4,4',5,5'-tetramethyl-1,1'-biphenyl
CID 15855234
2-(3-Bromonaphthalen-2-yl)ethynyl-trimethylsilane
CID 122403339
((8-Bromonaphthalen-1-yl)ethynyl)triisopropylsilane
CID 155629900
bis[4-bromo-2-methyl-6-(trifluoromethyl)-1H-inden-1-yl]-dimethylsilane
CID 87245404
((8-Bromo-2-fluoronaphthalen-1-yl)ethynyl)triisopropylsilane
CID 168480215
2-(8-Bromo-2-fluoro-6-methylnaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane
CID 174103596
2-(1-Bromonaphthalen-2-yl)ethynyl-triethylsilane
CID 10688869
2-[3,5-Dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
CID 11261107
2-(3-Bromo-5-tert-butylphenyl)ethynyl-trimethylsilane
CID 14938106

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane (CID 23231233) is 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane is Cc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#C[Si](C)(C)C)cc1Br.
What is the InChIKey of 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane?
The InChIKey is BBMKZESKKBCFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2Si/c1-16-11-19(24(3,4)5)12-17(2)20(16)15-21-22(25)13-18(14-23(21)26)9-10-27(6,7)8/h11-14H,15H2,1-8H3.
What are the key properties of 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane?
2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane has a molecular weight of 506.40 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 23231233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).