3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile

C20H40N4O6Si6 — CID 6429727

IUPAC3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile
SMILESC[Si]1(C)O[Si](C)(C)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O1
InChIInChI=1S/C20H40N4O6Si6/c1-31(2)25-32(3,4)27-34(6,18-10-14-22)29-36(8,20-12-16-24)30-35(7,19-11-15-23)28-33(5,26-31)17-9-13-21/h9-12,17-20H2,1-8H3
InChIKeyXERICKMJXYHSMU-UHFFFAOYSA-N
MW601.08 g/mol
LogP5.45
Rot. Bonds8

About 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile

3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile (PubChem CID 6429727) has the molecular formula C20H40N4O6Si6 and a molecular weight of 601.08 g/mol. Its IUPAC name is 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile
PubChem CID6429727
Molecular FormulaC20H40N4O6Si6
Molecular Weight601.08 g/mol
Exact Mass600.16
IUPAC Name3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile
SMILESC[Si]1(C)O[Si](C)(C)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O1
InChIInChI=1S/C20H40N4O6Si6/c1-31(2)25-32(3,4)27-34(6,18-10-14-22)29-36(8,20-12-16-24)30-35(7,19-11-15-23)28-33(5,26-31)17-9-13-21/h9-12,17-20H2,1-8H3
InChIKeyXERICKMJXYHSMU-UHFFFAOYSA-N
XLogP5.45
TPSA150.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The IUPAC name of 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile (CID 6429727) is 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile.
What is the SMILES notation for 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The canonical SMILES for 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile is C[Si]1(C)O[Si](C)(C)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O1.
What is the InChIKey of 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The InChIKey is XERICKMJXYHSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O6Si6/c1-31(2)25-32(3,4)27-34(6,18-10-14-22)29-36(8,20-12-16-24)30-35(7,19-11-15-23)28-33(5,26-31)17-9-13-21/h9-12,17-20H2,1-8H3.
What are the key properties of 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile has a molecular weight of 601.08 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6,8-tris(2-cyanoethyl)-2,4,6,8,10,10,12,12-octamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile is sourced from PubChem (CID 6429727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).