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

C16H38N2O6Si6 — CID 6429720

IUPAC3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-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)(C)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(C)O1
InChIInChI=1S/C16H38N2O6Si6/c1-25(2)19-26(3,4)21-28(7,8)23-30(10,16-12-14-18)24-29(9,15-11-13-17)22-27(5,6)20-25/h11-12,15-16H2,1-10H3
InChIKeyUIMJWYZGLPFMQO-UHFFFAOYSA-N
MW523.00 g/mol
LogP4.88
Rot. Bonds4

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

3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile (PubChem CID 6429720) has the molecular formula C16H38N2O6Si6 and a molecular weight of 523.00 g/mol. Its IUPAC name is 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile
PubChem CID6429720
Molecular FormulaC16H38N2O6Si6
Molecular Weight523.00 g/mol
Exact Mass522.13
IUPAC Name3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-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)(C)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(C)O1
InChIInChI=1S/C16H38N2O6Si6/c1-25(2)19-26(3,4)21-28(7,8)23-30(10,16-12-14-18)24-29(9,15-11-13-17)22-27(5,6)20-25/h11-12,15-16H2,1-10H3
InChIKeyUIMJWYZGLPFMQO-UHFFFAOYSA-N
XLogP4.88
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-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-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The IUPAC name of 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile (CID 6429720) is 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-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-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-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)(C)O[Si](C)(CCC#N)O[Si](C)(CCC#N)O[Si](C)(C)O1.
What is the InChIKey of 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The InChIKey is UIMJWYZGLPFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H38N2O6Si6/c1-25(2)19-26(3,4)21-28(7,8)23-30(10,16-12-14-18)24-29(9,15-11-13-17)22-27(5,6)20-25/h11-12,15-16H2,1-10H3.
What are the key properties of 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile has a molecular weight of 523.00 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethyl)-2,4,6,6,8,8,10,10,12,12-decamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile is sourced from PubChem (CID 6429720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).