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

C29H39BrSi2 — CID 23231141

IUPAC2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#C[Si](C)(C)C)cc1C#C[Si](C)(C)C
InChIInChI=1S/C29H39BrSi2/c1-21-16-25(29(3,4)5)17-22(2)26(21)20-27-24(13-15-32(9,10)11)18-23(19-28(27)30)12-14-31(6,7)8/h16-19H,20H2,1-11H3
InChIKeyKBIWNRZOVNMJRV-UHFFFAOYSA-N
MW523.71 g/mol
LogP8.41
Rot. Bonds2

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

2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane (PubChem CID 23231141) has the molecular formula C29H39BrSi2 and a molecular weight of 523.71 g/mol. Its IUPAC name is 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
PubChem CID23231141
Molecular FormulaC29H39BrSi2
Molecular Weight523.71 g/mol
Exact Mass522.18
IUPAC Name2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#C[Si](C)(C)C)cc1C#C[Si](C)(C)C
InChIInChI=1S/C29H39BrSi2/c1-21-16-25(29(3,4)5)17-22(2)26(21)20-27-24(13-15-32(9,10)11)18-23(19-28(27)30)12-14-31(6,7)8/h16-19H,20H2,1-11H3
InChIKeyKBIWNRZOVNMJRV-UHFFFAOYSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 58.41
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'}

Analyze 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-Bromonaphthalen-2-yl)ethynyl-triethylsilane
CID 10807465
2-(3-Bromonaphthalen-2-yl)ethynyl-trimethylsilane
CID 122403339
[(2-Bromoanthracene-9,10-diyl)bis(ethyne-2,1-diyl)]bis(triisopropylsilane)
CID 138984208
((8-Bromonaphthalen-1-yl)ethynyl)triisopropylsilane
CID 155629900
((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-Bromo-5-tert-butylphenyl)ethynyl-trimethylsilane
CID 14938106
2-(3-Bromoanthracen-2-yl)ethynyl-trimethylsilane
CID 60194859
(2-{3,7-Dibromo-6-[2-(trimethylsilyl)ethynyl]anthracen-2-yl}ethynyl)trimethylsilane
CID 71486230
2-[2-(2-Bromophenyl)phenyl]ethynyl-trimethylsilane
CID 86021587
[4-(4-Bromo-2,5-dimethylphenyl)phenyl]-trimethylsilane
CID 86085130

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane (CID 23231141) is 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane is Cc1cc(C(C)(C)C)cc(C)c1Cc1c(Br)cc(C#C[Si](C)(C)C)cc1C#C[Si](C)(C)C.
What is the InChIKey of 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The InChIKey is KBIWNRZOVNMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrSi2/c1-21-16-25(29(3,4)5)17-22(2)26(21)20-27-24(13-15-32(9,10)11)18-23(19-28(27)30)12-14-31(6,7)8/h16-19H,20H2,1-11H3.
What are the key properties of 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane has a molecular weight of 523.71 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 23231141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).