bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

C272H262N42O34S40 — CID 159337670

IUPACbis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)CCCCCCCCCCCCCCCCC)c3c(c(OC(=O)CCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)CNC)c3c(c(OC(=O)N(C)C)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)OCCCC)c3c(c(OC(=O)OCCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OCCCCCCCCCCCCCCCCCC)c3c(c(OCCCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C50H70N4O4S4.C50H74N4O2S4.C30H30N4O4S4.C30H34N4O2S4.C24H18N4O6S4.C20H12N6O4S4.2C18H6N4O4S4.2C16H6N4O2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(55)57-42-44-45(60-49(59-44)39(37-51)38-52)43(47-46(42)61-50(62-47)48(53-3)54-4)58-41(56)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-55-42-44-45(58-49(57-44)41(39-51)40-52)43(47-46(42)59-50(60-47)48(53-3)54-4)56-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-7-11-13-17(9-3)27(35)37-20-22-23(40-29(39-22)19(15-31)16-32)21(38-28(36)18(10-4)14-12-8-2)25-24(20)41-30(42-25)26(33-5)34-6;1-7-11-13-19(9-3)17-35-22-24-25(38-29(37-24)21(15-31)16-32)23(36-18-20(10-4)14-12-8-2)27-26(22)39-30(40-27)28(33-5)34-6;1-5-7-9-31-23(29)33-14-16-17(36-21(35-16)13(11-25)12-26)15(34-24(30)32-10-8-6-2)19-18(14)37-22(38-19)20(27-3)28-4;1-23-8-10(27)29-11-13-15(32-18(31-13)9(6-21)7-22)12(30-20(28)26(4)5)16-14(11)33-19(34-16)17(24-2)25-3;2*1-7(23)25-10-12-13(28-17(27-12)9(5-19)6-20)11(26-8(2)24)15-14(10)29-18(30-15)16(21-3)22-4;2*1-19-14(20-2)16-25-12-8(21-3)10-11(9(22-4)13(12)26-16)24-15(23-10)7(5-17)6-18/h5-36H2,1-2H3;5-38H2,1-2H3;17-18H,7-14H2,1-4H3;19-20H,7-14,17-18H2,1-4H3;5-10H2,1-2H3;23H,8H2,1,4-5H3;2*1-2H3;2*3-4H3
InChIKeyLFTCEKCOLWTICX-UHFFFAOYSA-N
MW5946.03 g/mol
LogP89.66
Rot. Bonds116

About bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile

bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (PubChem CID 159337670) has the molecular formula C272H262N42O34S40 and a molecular weight of 5946.03 g/mol. Its IUPAC name is bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.

Molecular Properties

Compound Namebis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
PubChem CID159337670
Molecular FormulaC272H262N42O34S40
Molecular Weight5946.03 g/mol
Exact Mass5938.89
IUPAC Namebis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)CCCCCCCCCCCCCCCCC)c3c(c(OC(=O)CCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)CNC)c3c(c(OC(=O)N(C)C)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)OCCCC)c3c(c(OC(=O)OCCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OCCCCCCCCCCCCCCCCCC)c3c(c(OCCCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C#N)S3
InChIInChI=1S/C50H70N4O4S4.C50H74N4O2S4.C30H30N4O4S4.C30H34N4O2S4.C24H18N4O6S4.C20H12N6O4S4.2C18H6N4O4S4.2C16H6N4O2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(55)57-42-44-45(60-49(59-44)39(37-51)38-52)43(47-46(42)61-50(62-47)48(53-3)54-4)58-41(56)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-55-42-44-45(58-49(57-44)41(39-51)40-52)43(47-46(42)59-50(60-47)48(53-3)54-4)56-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-7-11-13-17(9-3)27(35)37-20-22-23(40-29(39-22)19(15-31)16-32)21(38-28(36)18(10-4)14-12-8-2)25-24(20)41-30(42-25)26(33-5)34-6;1-7-11-13-19(9-3)17-35-22-24-25(38-29(37-24)21(15-31)16-32)23(36-18-20(10-4)14-12-8-2)27-26(22)39-30(40-27)28(33-5)34-6;1-5-7-9-31-23(29)33-14-16-17(36-21(35-16)13(11-25)12-26)15(34-24(30)32-10-8-6-2)19-18(14)37-22(38-19)20(27-3)28-4;1-23-8-10(27)29-11-13-15(32-18(31-13)9(6-21)7-22)12(30-20(28)26(4)5)16-14(11)33-19(34-16)17(24-2)25-3;2*1-7(23)25-10-12-13(28-17(27-12)9(5-19)6-20)11(26-8(2)24)15-14(10)29-18(30-15)16(21-3)22-4;2*1-19-14(20-2)16-25-12-8(21-3)10-11(9(22-4)13(12)26-16)24-15(23-10)7(5-17)6-18/h5-36H2,1-2H3;5-38H2,1-2H3;17-18H,7-14H2,1-4H3;19-20H,7-14,17-18H2,1-4H3;5-10H2,1-2H3;23H,8H2,1,4-5H3;2*1-2H3;2*3-4H3
InChIKeyLFTCEKCOLWTICX-UHFFFAOYSA-N
XLogP89.66
TPSA986.17 Ų
H-Bond Donors1
H-Bond Acceptors95
Rotatable Bonds116
Heavy Atoms388
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005946.03
LogP ≤ 589.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1095

Analyze bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 168852365
2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile
CID 59171469
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
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-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
2-ethylhexyl pentadecyl carbonate
CID 91693131
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
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
[2-[1-cyano-2-(dimethylamino)-2-oxoethylidene]-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 58176373

Frequently Asked Questions

What is the IUPAC name of bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The IUPAC name of bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile (CID 159337670) is bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile.
What is the SMILES notation for bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The canonical SMILES for bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)CCCCCCCCCCCCCCCCC)c3c(c(OC(=O)CCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)CNC)c3c(c(OC(=O)N(C)C)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(=O)OCCCC)c3c(c(OC(=O)OCCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC(C)=O)c3c(c(OC(C)=O)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OCC(CC)CCCC)c3c(c(OCC(CC)CCCC)c2S1)SC(=C(C#N)C#N)S3.[C-]#[N+]C([N+]#[C-])=C1Sc2c(OCCCCCCCCCCCCCCCCCC)c3c(c(OCCCCCCCCCCCCCCCCCC)c2S1)SC(=C(C#N)C#N)S3.
What is the InChIKey of bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
The InChIKey is LFTCEKCOLWTICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70N4O4S4.C50H74N4O2S4.C30H30N4O4S4.C30H34N4O2S4.C24H18N4O6S4.C20H12N6O4S4.2C18H6N4O4S4.2C16H6N4O2S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(55)57-42-44-45(60-49(59-44)39(37-51)38-52)43(47-46(42)61-50(62-47)48(53-3)54-4)58-41(56)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-55-42-44-45(58-49(57-44)41(39-51)40-52)43(47-46(42)59-50(60-47)48(53-3)54-4)56-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-7-11-13-17(9-3)27(35)37-20-22-23(40-29(39-22)19(15-31)16-32)21(38-28(36)18(10-4)14-12-8-2)25-24(20)41-30(42-25)26(33-5)34-6;1-7-11-13-19(9-3)17-35-22-24-25(38-29(37-24)21(15-31)16-32)23(36-18-20(10-4)14-12-8-2)27-26(22)39-30(40-27)28(33-5)34-6;1-5-7-9-31-23(29)33-14-16-17(36-21(35-16)13(11-25)12-26)15(34-24(30)32-10-8-6-2)19-18(14)37-22(38-19)20(27-3)28-4;1-23-8-10(27)29-11-13-15(32-18(31-13)9(6-21)7-22)12(30-20(28)26(4)5)16-14(11)33-19(34-16)17(24-2)25-3;2*1-7(23)25-10-12-13(28-17(27-12)9(5-19)6-20)11(26-8(2)24)15-14(10)29-18(30-15)16(21-3)22-4;2*1-19-14(20-2)16-25-12-8(21-3)10-11(9(22-4)13(12)26-16)24-15(23-10)7(5-17)6-18/h5-36H2,1-2H3;5-38H2,1-2H3;17-18H,7-14H2,1-4H3;19-20H,7-14,17-18H2,1-4H3;5-10H2,1-2H3;23H,8H2,1,4-5H3;2*1-2H3;2*3-4H3.
What are the key properties of bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile?
bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile has a molecular weight of 5946.03 g/mol, XLogP of 89.66, 116 rotatable bonds, 1 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for bis([8-acetyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] acetate);[8-butoxycarbonyloxy-6-(dicyanomethylidene)-2-(diisocyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(dimethylcarbamoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-(methylamino)acetate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate;[6-(dicyanomethylidene)-2-(diisocyanomethylidene)-8-octadecanoyloxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] octadecanoate;2-[2-(diisocyanomethylidene)-4,8-bis(2-ethylhexoxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile;bis(2-[2-(diisocyanomethylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile);2-[2-(diisocyanomethylidene)-4,8-dioctadecoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedinitrile is sourced from PubChem (CID 159337670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).