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

C38H52N2O6S4 — CID 59171538

IUPACtert-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
SMILES[C-]#[N+]C(C(=O)OC(C)(C)C)=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OC(C)(C)C)S3
InChIInChI=1S/C38H52N2O6S4/c1-12-16-18-23(14-3)21-43-27-29-30(48-35(47-29)25(20-39)33(41)45-37(5,6)7)28(44-22-24(15-4)19-17-13-2)32-31(27)49-36(50-32)26(40-11)34(42)46-38(8,9)10/h23-24H,12-19,21-22H2,1-10H3/b35-25-,36-26-
InChIKeyYTOJSLCADRWXGO-SDURLSCFSA-N
MW761.11 g/mol
LogP11.78
Rot. Bonds16

About 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

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 (PubChem CID 59171538) has the molecular formula C38H52N2O6S4 and a molecular weight of 761.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59171538
Molecular FormulaC38H52N2O6S4
Molecular Weight761.11 g/mol
Exact Mass760.27
IUPAC Nametert-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
SMILES[C-]#[N+]C(C(=O)OC(C)(C)C)=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OC(C)(C)C)S3
InChIInChI=1S/C38H52N2O6S4/c1-12-16-18-23(14-3)21-43-27-29-30(48-35(47-29)25(20-39)33(41)45-37(5,6)7)28(44-22-24(15-4)19-17-13-2)32-31(27)49-36(50-32)26(40-11)34(42)46-38(8,9)10/h23-24H,12-19,21-22H2,1-10H3/b35-25-,36-26-
InChIKeyYTOJSLCADRWXGO-SDURLSCFSA-N
XLogP11.78
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 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
propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
CID 59448877
2-[4,8-bis(2-ethylhexoxy)-2-[isocyano(methylsulfonyl)methylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-methylsulfonylacetonitrile
CID 59171572
tert-butyl 2-cyano-2-[2-[1-cyano-2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
CID 88895712
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
ethyl (2E)-2-cyano-2-[(6E)-8-(2-ethoxy-2-oxoethoxy)-6-(1-isocyanopropylidene)-4-propoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
CID 58322112
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
tert-butyl 2-(2-ethylhexoxy)propanoate
CID 66337367
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
tert-butyl 3-ethylheptanoate
CID 545580
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C(C(=O)OC(C)(C)C)=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OC(C)(C)C)S3.
What is the InChIKey of 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?
The InChIKey is YTOJSLCADRWXGO-SDURLSCFSA-N. The full InChI is InChI=1S/C38H52N2O6S4/c1-12-16-18-23(14-3)21-43-27-29-30(48-35(47-29)25(20-39)33(41)45-37(5,6)7)28(44-22-24(15-4)19-17-13-2)32-31(27)49-36(50-32)26(40-11)34(42)46-38(8,9)10/h23-24H,12-19,21-22H2,1-10H3/b35-25-,36-26-.
What are the key properties of 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?
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 has a molecular weight of 761.11 g/mol, XLogP of 11.78, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59171538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).