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

C18H39N3O6Si6 — CID 6429730

IUPAC3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-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)(C)O1
InChIInChI=1S/C18H39N3O6Si6/c1-28(2)22-29(3,4)24-31(7,16-10-13-19)26-33(9,18-12-15-21)27-32(8,17-11-14-20)25-30(5,6)23-28/h10-12,16-18H2,1-9H3
InChIKeyFPVPCBOYLPFNND-UHFFFAOYSA-N
MW562.04 g/mol
LogP5.16
Rot. Bonds6

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

3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile (PubChem CID 6429730) has the molecular formula C18H39N3O6Si6 and a molecular weight of 562.04 g/mol. Its IUPAC name is 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile
PubChem CID6429730
Molecular FormulaC18H39N3O6Si6
Molecular Weight562.04 g/mol
Exact Mass561.15
IUPAC Name3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-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)(C)O1
InChIInChI=1S/C18H39N3O6Si6/c1-28(2)22-29(3,4)24-31(7,16-10-13-19)26-33(9,18-12-15-21)27-32(8,17-11-14-20)25-30(5,6)23-28/h10-12,16-18H2,1-9H3
InChIKeyFPVPCBOYLPFNND-UHFFFAOYSA-N
XLogP5.16
TPSA126.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.04
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-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-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The IUPAC name of 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile (CID 6429730) is 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-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-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The canonical SMILES for 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-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)(C)O1.
What is the InChIKey of 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
The InChIKey is FPVPCBOYLPFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3O6Si6/c1-28(2)22-29(3,4)24-31(7,16-10-13-19)26-33(9,18-12-15-21)27-32(8,17-11-14-20)25-30(5,6)23-28/h10-12,16-18H2,1-9H3.
What are the key properties of 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile?
3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile has a molecular weight of 562.04 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2-cyanoethyl)-2,4,6,8,8,10,10,12,12-nonamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]propanenitrile is sourced from PubChem (CID 6429730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).