ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate

C68H104N8O12Si4 — CID 123606837

About ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate

ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate (PubChem CID 123606837) has the molecular formula C68H104N8O12Si4 and a molecular weight of 1337.97 g/mol. Its IUPAC name is ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate
• PubChem CID: 123606837
• Molecular Formula: C68H104N8O12Si4
• Molecular Weight: 1337.97 g/mol
• Exact Mass: 1336.69
• IUPAC Name: ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate
• SMILES: CCOC(=O)C(C#N)C1=C/C(=N\CCC[Si]2(C)O[Si](C)(CCC/N=C3/C=C(C(C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCC/N=C3/C=C(C(C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCC/N=C3/C=C(C(C#N)C(=O)OCC)CC(C)(C)C3)O2)CC(C)(C)C1
• InChI: InChI=1S/C68H104N8O12Si4/c1-17-81-61(77)57(45-69)49-33-53(41-65(5,6)37-49)73-25-21-29-89(13)85-90(14,30-22-26-74-54-34-50(38-66(7,8)42-54)58(46-70)62(78)82-18-2)87-92(16,32-24-28-76-56-36-52(40-68(11,12)44-56)60(48-72)64(80)84-20-4)88-91(15,86-89)31-23-27-75-55-35-51(39-67(9,10)43-55)59(47-71)63(79)83-19-3/h33-36,57-60H,17-32,37-44H2,1-16H3/b73-53-,74-54-,75-55-,76-56+
• InChIKey: PERAIUYHTWDUTB-JOZORMNBSA-N
• XLogP: 13.48
• TPSA: 286.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.97
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate?

The IUPAC name of ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate (CID 123606837) is ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate.

What is the SMILES notation for ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate?

The canonical SMILES for ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate is CCOC(=O)C(C#N)C1=C/C(=N\CCC[Si]2(C)O[Si](C)(CCC/N=C3/C=C(C(C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCC/N=C3/C=C(C(C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCC/N=C3/C=C(C(C#N)C(=O)OCC)CC(C)(C)C3)O2)CC(C)(C)C1.

What is the InChIKey of ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate?

The InChIKey is PERAIUYHTWDUTB-JOZORMNBSA-N. The full InChI is InChI=1S/C68H104N8O12Si4/c1-17-81-61(77)57(45-69)49-33-53(41-65(5,6)37-49)73-25-21-29-89(13)85-90(14,30-22-26-74-54-34-50(38-66(7,8)42-54)58(46-70)62(78)82-18-2)87-92(16,32-24-28-76-56-36-52(40-68(11,12)44-56)60(48-72)64(80)84-20-4)88-91(15,86-89)31-23-27-75-55-35-51(39-67(9,10)43-55)59(47-71)63(79)83-19-3/h33-36,57-60H,17-32,37-44H2,1-16H3/b73-53-,74-54-,75-55-,76-56+.

What are the key properties of ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate?

ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate has a molecular weight of 1337.97 g/mol, XLogP of 13.48, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[3-(1-cyano-2-ethoxy-2-oxoethyl)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylimino]cyclohexen-1-yl]acetate is sourced from PubChem (CID 123606837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).