2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane

C29H37BrSi2 — CID 11226193

IUPAC2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=C[C-](C#C[Si](C)(C)C)C=C1C#C[Si](C)(C)C
InChIInChI=1S/C29H37BrSi2/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,1-11H3
InChIKeyDXOUQQHUHZSDJA-UHFFFAOYSA-N
MW521.69 g/mol
LogP8.52
Rot. Bonds

About 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane

2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane (PubChem CID 11226193) has the molecular formula C29H37BrSi2 and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
PubChem CID11226193
Molecular FormulaC29H37BrSi2
Molecular Weight521.69 g/mol
Exact Mass520.16
IUPAC Name2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane
SMILESCC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=C[C-](C#C[Si](C)(C)C)C=C1C#C[Si](C)(C)C
InChIInChI=1S/C29H37BrSi2/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,1-11H3
InChIKeyDXOUQQHUHZSDJA-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane (CID 11226193) is 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane is CC1=CC(C(C)(C)C)=C[C+](C)C1=C=C1C(Br)=C[C-](C#C[Si](C)(C)C)C=C1C#C[Si](C)(C)C.
What is the InChIKey of 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
The InChIKey is DXOUQQHUHZSDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrSi2/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,1-11H3.
What are the key properties of 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane?
2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane has a molecular weight of 521.69 g/mol, XLogP of 8.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(4-tert-butyl-2,6-dimethylcyclohexa-2,4-dien-1-ylidene)methylidene]-5-(2-trimethylsilylethynyl)cyclohexa-2,5-dien-1-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 11226193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).