4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile

C17H29BrN2O3Si4 — CID 153321862

IUPAC4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile
SMILESC[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)c1cc(C#N)c(C#N)cc1Br
InChIInChI=1S/C17H29BrN2O3Si4/c1-24(2,3)21-27(22-25(4,5)6,23-26(7,8)9)17-11-15(13-20)14(12-19)10-16(17)18/h10-11H,1-9H3
InChIKeyZZGCZNPOJFISTC-UHFFFAOYSA-N
MW501.68 g/mol
LogP4.89
Rot. Bonds7

About 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile

4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile (PubChem CID 153321862) has the molecular formula C17H29BrN2O3Si4 and a molecular weight of 501.68 g/mol. Its IUPAC name is 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile
PubChem CID153321862
Molecular FormulaC17H29BrN2O3Si4
Molecular Weight501.68 g/mol
Exact Mass500.04
IUPAC Name4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile
SMILESC[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)c1cc(C#N)c(C#N)cc1Br
InChIInChI=1S/C17H29BrN2O3Si4/c1-24(2,3)21-27(22-25(4,5)6,23-26(7,8)9)17-11-15(13-20)14(12-19)10-16(17)18/h10-11H,1-9H3
InChIKeyZZGCZNPOJFISTC-UHFFFAOYSA-N
XLogP4.89
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile (CID 153321862) is 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile is C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)c1cc(C#N)c(C#N)cc1Br.
What is the InChIKey of 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile?
The InChIKey is ZZGCZNPOJFISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O3Si4/c1-24(2,3)21-27(22-25(4,5)6,23-26(7,8)9)17-11-15(13-20)14(12-19)10-16(17)18/h10-11H,1-9H3.
What are the key properties of 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile?
4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile has a molecular weight of 501.68 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tris(trimethylsilyloxy)silylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 153321862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).