3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile

C16H33N3O5Si5 — CID 6429728

IUPAC3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-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)O1
InChIInChI=1S/C16H33N3O5Si5/c1-25(2)20-26(3,4)22-28(6,15-9-12-18)24-29(7,16-10-13-19)23-27(5,21-25)14-8-11-17/h8-10,14-16H2,1-7H3
InChIKeyAFJHRIVAZQABGE-UHFFFAOYSA-N
MW487.89 g/mol
LogP4.44
Rot. Bonds6

About 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile

3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile (PubChem CID 6429728) has the molecular formula C16H33N3O5Si5 and a molecular weight of 487.89 g/mol. Its IUPAC name is 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile
PubChem CID6429728
Molecular FormulaC16H33N3O5Si5
Molecular Weight487.89 g/mol
Exact Mass487.13
IUPAC Name3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-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)O1
InChIInChI=1S/C16H33N3O5Si5/c1-25(2)20-26(3,4)22-28(6,15-9-12-18)24-29(7,16-10-13-19)23-27(5,21-25)14-8-11-17/h8-10,14-16H2,1-7H3
InChIKeyAFJHRIVAZQABGE-UHFFFAOYSA-N
XLogP4.44
TPSA117.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile?
The IUPAC name of 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile (CID 6429728) is 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile.
What is the SMILES notation for 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile?
The canonical SMILES for 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-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)O1.
What is the InChIKey of 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile?
The InChIKey is AFJHRIVAZQABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O5Si5/c1-25(2)20-26(3,4)22-28(6,15-9-12-18)24-29(7,16-10-13-19)23-27(5,21-25)14-8-11-17/h8-10,14-16H2,1-7H3.
What are the key properties of 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile?
3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile has a molecular weight of 487.89 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10-heptamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecan-2-yl]propanenitrile is sourced from PubChem (CID 6429728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).