2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate

C40H40N4O8S4 — CID 88989048

IUPAC2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate
SMILES[C-]#[N+]C(C(=O)OCC(CC)CCCC)=c1sc2c(s1)c1c(=O)n(C)c(=O)c3c4sc(=C(C#N)C(=O)OCC(CC)CCCC)sc4c4c(=O)n(C)c(=O)c2c4c31
InChIInChI=1S/C40H40N4O8S4/c1-8-12-14-19(10-3)17-51-37(49)21(16-41)39-53-29-24-22-23-25(30(29)54-39)34(46)44(7)36(48)27(23)32-31(26(22)35(47)43(6)33(24)45)55-40(56-32)28(42-5)38(50)52-18-20(11-4)15-13-9-2/h19-20H,8-15,17-18H2,1-4,6-7H3/b39-21-,40-28-
InChIKeyIQZCRUOWKCRFGP-YDONFUQWSA-N
MW833.05 g/mol
LogP6.48
Rot. Bonds14

About 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate

2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate (PubChem CID 88989048) has the molecular formula C40H40N4O8S4 and a molecular weight of 833.05 g/mol. Its IUPAC name is 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate
PubChem CID88989048
Molecular FormulaC40H40N4O8S4
Molecular Weight833.05 g/mol
Exact Mass832.17
IUPAC Name2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate
SMILES[C-]#[N+]C(C(=O)OCC(CC)CCCC)=c1sc2c(s1)c1c(=O)n(C)c(=O)c3c4sc(=C(C#N)C(=O)OCC(CC)CCCC)sc4c4c(=O)n(C)c(=O)c2c4c31
InChIInChI=1S/C40H40N4O8S4/c1-8-12-14-19(10-3)17-51-37(49)21(16-41)39-53-29-24-22-23-25(30(29)54-39)34(46)44(7)36(48)27(23)32-31(26(22)35(47)43(6)33(24)45)55-40(56-32)28(42-5)38(50)52-18-20(11-4)15-13-9-2/h19-20H,8-15,17-18H2,1-4,6-7H3/b39-21-,40-28-
InChIKeyIQZCRUOWKCRFGP-YDONFUQWSA-N
XLogP6.48
TPSA158.89 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate with MolForge

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Related Compounds

octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
CID 59449116
2-[9,19-bis(2-butyloctyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[9,19-bis(2-decyltetradecyl)-14-(diisocyanomethylidene)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-ethylhexyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyldecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-hexyloctyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile;2-[14-(diisocyanomethylidene)-9,19-bis(2-octyldodecyl)-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]propanedinitrile
CID 159614777
tert-butyl 2-[4,8-bis(2-ethylhexoxy)-2-[1-isocyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
CID 59171538
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
2-ethylhexyl (2Z)-2-cyano-2-(9-oxoanthracen-2-ylidene)acetate
CID 153378255
2-ethylhexyl (2Z)-2-cyano-2-indeno[2,1-b]pyridin-9-ylideneacetate
CID 153378187
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
CID 146188162
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate?
The IUPAC name of 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate (CID 88989048) is 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate.
What is the SMILES notation for 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate?
The canonical SMILES for 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate is [C-]#[N+]C(C(=O)OCC(CC)CCCC)=c1sc2c(s1)c1c(=O)n(C)c(=O)c3c4sc(=C(C#N)C(=O)OCC(CC)CCCC)sc4c4c(=O)n(C)c(=O)c2c4c31.
What is the InChIKey of 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate?
The InChIKey is IQZCRUOWKCRFGP-YDONFUQWSA-N. The full InChI is InChI=1S/C40H40N4O8S4/c1-8-12-14-19(10-3)17-51-37(49)21(16-41)39-53-29-24-22-23-25(30(29)54-39)34(46)44(7)36(48)27(23)32-31(26(22)35(47)43(6)33(24)45)55-40(56-32)28(42-5)38(50)52-18-20(11-4)15-13-9-2/h19-20H,8-15,17-18H2,1-4,6-7H3/b39-21-,40-28-.
What are the key properties of 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate?
2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate has a molecular weight of 833.05 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-cyano-2-[14-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-9,19-dimethyl-8,10,18,20-tetraoxo-3,5,13,15-tetrathia-9,19-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1,6,11,16,21-pentaen-4-ylidene]acetate is sourced from PubChem (CID 88989048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).