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

C29H37BrN2Si2 — CID 11226618

IUPAC2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C#C[Si](C)(C)C)cc1C#C[Si](C)(C)C
InChIInChI=1S/C29H37BrN2Si2/c1-20-16-24(29(3,4)5)17-21(2)26(20)28(32-31)27-23(13-15-34(9,10)11)18-22(19-25(27)30)12-14-33(6,7)8/h16-19H,1-11H3
InChIKeyJNEBWLGEHFDXMG-UHFFFAOYSA-N
MW549.71 g/mol
LogP7.89
Rot. Bonds2

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

2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane (PubChem CID 11226618) has the molecular formula C29H37BrN2Si2 and a molecular weight of 549.71 g/mol. Its IUPAC name is 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
PubChem CID11226618
Molecular FormulaC29H37BrN2Si2
Molecular Weight549.71 g/mol
Exact Mass548.17
IUPAC Name2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(Br)cc(C#C[Si](C)(C)C)cc1C#C[Si](C)(C)C
InChIInChI=1S/C29H37BrN2Si2/c1-20-16-24(29(3,4)5)17-21(2)26(20)28(32-31)27-23(13-15-34(9,10)11)18-22(19-25(27)30)12-14-33(6,7)8/h16-19H,1-11H3
InChIKeyJNEBWLGEHFDXMG-UHFFFAOYSA-N
XLogP7.89
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-Dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl-trimethylsilane
CID 11261107
2-[2-[(4-Tert-butyl-2,6-dimethylphenyl)-diazomethyl]-3,5-bis(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 11433026
1-(2-bromo-3,6-dimethylphenyl)-3-phenyl-N-(2,4,4-trimethylpentan-2-yl)prop-2-yn-1-imine
CID 135002302
1-Bromo-2-[[2-bromo-4-tert-butyl-6-(trifluoromethyl)phenyl]-diazomethyl]-5-tert-butyl-3-(trifluoromethyl)benzene
CID 101183679
1,3-Dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-ethynylbenzene
CID 11224960
2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 11457486
2-[3,5-Bis[2-[3,5-bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 16154632
2-[3-Bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 23231141
1,3-Dibromo-5-tert-butyl-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]benzene
CID 101154444
2-[3,5-Dibromo-4-[diazo-(3,5-diiodo-2,4,6-trimethylphenyl)methyl]phenyl]ethynyl-trimethylsilane
CID 101476189
2-[4-[[4-[2-[3,5-Bis[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]phenyl]ethynyl]phenyl]ethynyl]-2,6-dimethylphenyl]-diazomethyl]-3,5-dimethylphenyl]ethynyl-trimethylsilane
CID 101740701
1,3-Dibromo-2-[(2-bromo-4-tert-butyl-6-methylphenyl)-diazomethyl]-5-ethynylbenzene
CID 101759664

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane (CID 11226618) is 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane is Cc1cc(C(C)(C)C)cc(C)c1C(=[N+]=[N-])c1c(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)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
The InChIKey is JNEBWLGEHFDXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN2Si2/c1-20-16-24(29(3,4)5)17-21(2)26(20)28(32-31)27-23(13-15-34(9,10)11)18-22(19-25(27)30)12-14-33(6,7)8/h16-19H,1-11H3.
What are the key properties of 2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane?
2-[3-bromo-2-[(4-tert-butyl-2,6-dimethylphenyl)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane has a molecular weight of 549.71 g/mol, XLogP of 7.89, 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)-diazomethyl]-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 11226618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).