ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate

C68H104N8O12Si4 — CID 25260948

IUPACethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1/C=C(NCCC[Si]2(C)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O2)CC(C)(C)C1
InChIInChI=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/h33-36,73-76H,17-32,37-44H2,1-16H3/b57-49-,58-50-,59-51-,60-52-
InChIKeyFCBQJSOLWBYDNN-QEZHKAOISA-N
MW1337.97 g/mol
LogP12.62
Rot. Bonds28

About ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate

ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate (PubChem CID 25260948) has the molecular formula C68H104N8O12Si4 and a molecular weight of 1337.97 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate
PubChem CID25260948
Molecular FormulaC68H104N8O12Si4
Molecular Weight1337.97 g/mol
Exact Mass1336.69
IUPAC Nameethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1/C=C(NCCC[Si]2(C)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O2)CC(C)(C)C1
InChIInChI=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/h33-36,73-76H,17-32,37-44H2,1-16H3/b57-49-,58-50-,59-51-,60-52-
InChIKeyFCBQJSOLWBYDNN-QEZHKAOISA-N
XLogP12.62
TPSA285.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001337.97
LogP ≤ 512.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate (CID 25260948) is ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C(C#N)=C1/C=C(NCCC[Si]2(C)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O[Si](C)(CCCNC3=C/C(=C(\C#N)C(=O)OCC)CC(C)(C)C3)O2)CC(C)(C)C1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate?
The InChIKey is FCBQJSOLWBYDNN-QEZHKAOISA-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/h33-36,73-76H,17-32,37-44H2,1-16H3/b57-49-,58-50-,59-51-,60-52-.
What are the key properties of ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate?
ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate has a molecular weight of 1337.97 g/mol, XLogP of 12.62, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[5,5-dimethyl-3-[3-[4,6,8-tris[3-[[(3E)-3-(1-cyano-2-ethoxy-2-oxoethylidene)-5,5-dimethylcyclohexen-1-yl]amino]propyl]-2,4,6,8-tetramethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]propylamino]cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 25260948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).