4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile

C16H21N3Si — CID 101198618

IUPAC4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile
SMILESCC(C)[Si](C#CC(C#N)=C(C#N)C#N)(C(C)C)C(C)C
InChIInChI=1S/C16H21N3Si/c1-12(2)20(13(3)4,14(5)6)8-7-15(9-17)16(10-18)11-19/h12-14H,1-6H3
InChIKeyVQNWSPLCOCUAEY-UHFFFAOYSA-N
MW283.45 g/mol
LogP4.08
Rot. Bonds3

About 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile

4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile (PubChem CID 101198618) has the molecular formula C16H21N3Si and a molecular weight of 283.45 g/mol. Its IUPAC name is 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile
PubChem CID101198618
Molecular FormulaC16H21N3Si
Molecular Weight283.45 g/mol
Exact Mass283.15
IUPAC Name4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile
SMILESCC(C)[Si](C#CC(C#N)=C(C#N)C#N)(C(C)C)C(C)C
InChIInChI=1S/C16H21N3Si/c1-12(2)20(13(3)4,14(5)6)8-7-15(9-17)16(10-18)11-19/h12-14H,1-6H3
InChIKeyVQNWSPLCOCUAEY-UHFFFAOYSA-N
XLogP4.08
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile?
The IUPAC name of 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile (CID 101198618) is 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile.
What is the SMILES notation for 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile?
The canonical SMILES for 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile is CC(C)[Si](C#CC(C#N)=C(C#N)C#N)(C(C)C)C(C)C.
What is the InChIKey of 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile?
The InChIKey is VQNWSPLCOCUAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3Si/c1-12(2)20(13(3)4,14(5)6)8-7-15(9-17)16(10-18)11-19/h12-14H,1-6H3.
What are the key properties of 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile?
4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile has a molecular weight of 283.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tri(propan-2-yl)silylbut-1-en-3-yne-1,1,2-tricarbonitrile is sourced from PubChem (CID 101198618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).