2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane

C28H44Si2 — CID 177488108

IUPAC2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane
SMILESC[Si](C)(C#C/C=C/[Si](C)(C)C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H44Si2/c1-29(2,27-23-11-19-9-20(13-23)14-24(27)12-19)7-5-6-8-30(3,4)28-25-15-21-10-22(17-25)18-26(28)16-21/h5,7,19-28H,9-18H2,1-4H3/b7-5+
InChIKeyJXZYVAGKHSWHIJ-FNORWQNLSA-N
MW436.83 g/mol
LogP7.69
Rot. Bonds3

About 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane

2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane (PubChem CID 177488108) has the molecular formula C28H44Si2 and a molecular weight of 436.83 g/mol. Its IUPAC name is 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane.

Molecular Properties

Compound Name2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane
PubChem CID177488108
Molecular FormulaC28H44Si2
Molecular Weight436.83 g/mol
Exact Mass436.30
IUPAC Name2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane
SMILESC[Si](C)(C#C/C=C/[Si](C)(C)C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H44Si2/c1-29(2,27-23-11-19-9-20(13-23)14-24(27)12-19)7-5-6-8-30(3,4)28-25-15-21-10-22(17-25)18-26(28)16-21/h5,7,19-28H,9-18H2,1-4H3/b7-5+
InChIKeyJXZYVAGKHSWHIJ-FNORWQNLSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.83
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane?
The IUPAC name of 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane (CID 177488108) is 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane.
What is the SMILES notation for 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane?
The canonical SMILES for 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane is C[Si](C)(C#C/C=C/[Si](C)(C)C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane?
The InChIKey is JXZYVAGKHSWHIJ-FNORWQNLSA-N. The full InChI is InChI=1S/C28H44Si2/c1-29(2,27-23-11-19-9-20(13-23)14-24(27)12-19)7-5-6-8-30(3,4)28-25-15-21-10-22(17-25)18-26(28)16-21/h5,7,19-28H,9-18H2,1-4H3/b7-5+.
What are the key properties of 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane?
2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane has a molecular weight of 436.83 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane is sourced from PubChem (CID 177488108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).