[4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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

C230H269N19O55S21 — CID 157257548

IUPAC[4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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
SMILESC=Cc1ccc(CC(C#N)=C2Sc3c(OC)c4c(c(OC)c3S2)SC(=C(CC)CC)S4)cc1.CCOC(=O)C(C(=O)OCC)=C1Oc2c(OCC)c3c(c(OCC)c2N1C)OC(=C(CC)CC)N3C.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[C-]#[N+]/C(CC)=C1\Sc2c(OCCC)c3c(c(OCC(=O)OCC)c2S1)S/C(=C(\C#N)C(=O)OCC)S3.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCC(CC)CCCC)S3.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCC(CC)CCCC)S3.[C-]#[N+]C(NC=O)=C1N(C)c2c(OCCCCCC)c3c(c(OCCCCCC)c2N1C)N(C)C(=C(C(=O)OCC)S(=O)(=O)c1ccccc1)N3C.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(=O)C=C)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/2C46H64N2O8S4.C37H50N6O7S.C26H36N2O8.C26H25NO2S4.C24H24N2O6S4.C19H6N4O4S4.6CO2/c2*1-10-18-22-29(14-5)27-53-43(51)33(26-47)45-57-37-35(55-41(49)31(16-7)24-20-12-3)39-40(36(38(37)58-45)56-42(50)32(17-8)25-21-13-4)60-46(59-39)34(48-9)44(52)54-28-30(15-6)23-19-11-2;1-9-12-14-19-23-49-31-27-28(41(6)35(40(27)5)33(37(45)48-11-3)51(46,47)26-21-17-16-18-22-26)32(50-24-20-15-13-10-2)30-29(31)42(7)36(43(30)8)34(38-4)39-25-44;1-9-15(10-2)23-27(7)17-19(31-11-3)22-18(20(32-12-4)21(17)35-23)28(8)24(36-22)16(25(29)33-13-5)26(30)34-14-6;1-6-15-9-11-16(12-10-15)13-18(14-27)26-32-23-19(28-4)21-22(20(29-5)24(23)33-26)31-25(30-21)17(7-2)8-3;1-6-10-31-16-18-20(34-23(33-18)13(11-25)22(28)30-9-4)17(32-12-15(27)29-8-3)21-19(16)35-24(36-21)14(7-2)26-5;1-5-10(25)27-12-15-13(28-18(29-15)9(6-20)7-21)11(26-8(2)24)14-16(12)31-19(30-14)17(22-3)23-4;6*2-1-3/h2*29-32H,10-25,27-28H2,1-8H3;16-18,21-22,25H,9-15,19-20,23-24H2,1-3,5-8H3,(H,39,44);9-14H2,1-8H3;6,9-12H,1,7-8,13H2,2-5H3;6-10,12H2,1-4H3;5H,1H2,2H3;;;;;;/b2*45-33-,46-34-;35-33-,36-34+;;;23-13+,24-14+;;;;;;;
InChIKeyAXBJTNPPOLQXFK-YMLYJPNISA-N
MW4853.17 g/mol
LogP55.41
Rot. Bonds100

About [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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

[4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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 (PubChem CID 157257548) has the molecular formula C230H269N19O55S21 and a molecular weight of 4853.17 g/mol. Its IUPAC name is [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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.

Molecular Properties

Compound Name[4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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
PubChem CID157257548
Molecular FormulaC230H269N19O55S21
Molecular Weight4853.17 g/mol
Exact Mass4848.30
IUPAC Name[4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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
SMILESC=Cc1ccc(CC(C#N)=C2Sc3c(OC)c4c(c(OC)c3S2)SC(=C(CC)CC)S4)cc1.CCOC(=O)C(C(=O)OCC)=C1Oc2c(OCC)c3c(c(OCC)c2N1C)OC(=C(CC)CC)N3C.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[C-]#[N+]/C(CC)=C1\Sc2c(OCCC)c3c(c(OCC(=O)OCC)c2S1)S/C(=C(\C#N)C(=O)OCC)S3.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCC(CC)CCCC)S3.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCC(CC)CCCC)S3.[C-]#[N+]C(NC=O)=C1N(C)c2c(OCCCCCC)c3c(c(OCCCCCC)c2N1C)N(C)C(=C(C(=O)OCC)S(=O)(=O)c1ccccc1)N3C.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(=O)C=C)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/2C46H64N2O8S4.C37H50N6O7S.C26H36N2O8.C26H25NO2S4.C24H24N2O6S4.C19H6N4O4S4.6CO2/c2*1-10-18-22-29(14-5)27-53-43(51)33(26-47)45-57-37-35(55-41(49)31(16-7)24-20-12-3)39-40(36(38(37)58-45)56-42(50)32(17-8)25-21-13-4)60-46(59-39)34(48-9)44(52)54-28-30(15-6)23-19-11-2;1-9-12-14-19-23-49-31-27-28(41(6)35(40(27)5)33(37(45)48-11-3)51(46,47)26-21-17-16-18-22-26)32(50-24-20-15-13-10-2)30-29(31)42(7)36(43(30)8)34(38-4)39-25-44;1-9-15(10-2)23-27(7)17-19(31-11-3)22-18(20(32-12-4)21(17)35-23)28(8)24(36-22)16(25(29)33-13-5)26(30)34-14-6;1-6-15-9-11-16(12-10-15)13-18(14-27)26-32-23-19(28-4)21-22(20(29-5)24(23)33-26)31-25(30-21)17(7-2)8-3;1-6-10-31-16-18-20(34-23(33-18)13(11-25)22(28)30-9-4)17(32-12-15(27)29-8-3)21-19(16)35-24(36-21)14(7-2)26-5;1-5-10(25)27-12-15-13(28-18(29-15)9(6-20)7-21)11(26-8(2)24)14-16(12)31-19(30-14)17(22-3)23-4;6*2-1-3/h2*29-32H,10-25,27-28H2,1-8H3;16-18,21-22,25H,9-15,19-20,23-24H2,1-3,5-8H3,(H,39,44);9-14H2,1-8H3;6,9-12H,1,7-8,13H2,2-5H3;6-10,12H2,1-4H3;5H,1H2,2H3;;;;;;/b2*45-33-,46-34-;35-33-,36-34+;;;23-13+,24-14+;;;;;;;
InChIKeyAXBJTNPPOLQXFK-YMLYJPNISA-N
XLogP55.41
TPSA943.22 Ų
H-Bond Donors1
H-Bond Acceptors87
Rotatable Bonds100
Heavy Atoms325
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004853.17
LogP ≤ 555.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1087

Analyze [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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?
The IUPAC name of [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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 157257548) is [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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.
What is the SMILES notation for [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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?
The canonical SMILES for [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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 is C=Cc1ccc(CC(C#N)=C2Sc3c(OC)c4c(c(OC)c3S2)SC(=C(CC)CC)S4)cc1.CCOC(=O)C(C(=O)OCC)=C1Oc2c(OCC)c3c(c(OCC)c2N1C)OC(=C(CC)CC)N3C.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[C-]#[N+]/C(CC)=C1\Sc2c(OCCC)c3c(c(OCC(=O)OCC)c2S1)S/C(=C(\C#N)C(=O)OCC)S3.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCC(CC)CCCC)S3.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCC(CC)CCCC)S3.[C-]#[N+]C(NC=O)=C1N(C)c2c(OCCCCCC)c3c(c(OCCCCCC)c2N1C)N(C)C(=C(C(=O)OCC)S(=O)(=O)c1ccccc1)N3C.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(=O)C=C)c2S1)SC(=C(C#N)C#N)S3.
What is the InChIKey of [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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?
The InChIKey is AXBJTNPPOLQXFK-YMLYJPNISA-N. The full InChI is InChI=1S/2C46H64N2O8S4.C37H50N6O7S.C26H36N2O8.C26H25NO2S4.C24H24N2O6S4.C19H6N4O4S4.6CO2/c2*1-10-18-22-29(14-5)27-53-43(51)33(26-47)45-57-37-35(55-41(49)31(16-7)24-20-12-3)39-40(36(38(37)58-45)56-42(50)32(17-8)25-21-13-4)60-46(59-39)34(48-9)44(52)54-28-30(15-6)23-19-11-2;1-9-12-14-19-23-49-31-27-28(41(6)35(40(27)5)33(37(45)48-11-3)51(46,47)26-21-17-16-18-22-26)32(50-24-20-15-13-10-2)30-29(31)42(7)36(43(30)8)34(38-4)39-25-44;1-9-15(10-2)23-27(7)17-19(31-11-3)22-18(20(32-12-4)21(17)35-23)28(8)24(36-22)16(25(29)33-13-5)26(30)34-14-6;1-6-15-9-11-16(12-10-15)13-18(14-27)26-32-23-19(28-4)21-22(20(29-5)24(23)33-26)31-25(30-21)17(7-2)8-3;1-6-10-31-16-18-20(34-23(33-18)13(11-25)22(28)30-9-4)17(32-12-15(27)29-8-3)21-19(16)35-24(36-21)14(7-2)26-5;1-5-10(25)27-12-15-13(28-18(29-15)9(6-20)7-21)11(26-8(2)24)14-16(12)31-19(30-14)17(22-3)23-4;6*2-1-3/h2*29-32H,10-25,27-28H2,1-8H3;16-18,21-22,25H,9-15,19-20,23-24H2,1-3,5-8H3,(H,39,44);9-14H2,1-8H3;6,9-12H,1,7-8,13H2,2-5H3;6-10,12H2,1-4H3;5H,1H2,2H3;;;;;;/b2*45-33-,46-34-;35-33-,36-34+;;;23-13+,24-14+;;;;;;;.
What are the key properties of [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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?
[4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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 has a molecular weight of 4853.17 g/mol, XLogP of 55.41, 100 rotatable bonds, 1 hydrogen bond donors, and 87 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] prop-2-enoate;hexakis(carbon dioxide);bis([6-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]-8-(2-ethylhexanoyloxy)-2-[2-(2-ethylhexoxy)-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate);diethyl 2-(4,8-diethoxy-3,7-dimethyl-6-pentan-3-ylidene-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene)propanedioate;2-(4,8-dimethoxy-6-pentan-3-ylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene)-3-(4-ethenylphenyl)propanenitrile;ethyl 2-(benzenesulfonyl)-2-[2-[formamido(isocyano)methylidene]-4,8-dihexoxy-1,3,5,7-tetramethylimidazo[4,5-f]benzimidazol-6-ylidene]acetate;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 is sourced from PubChem (CID 157257548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).