Question 1

What is the IUPAC name of (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane)?

Accepted Answer

The IUPAC name of (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane) (CID 165068449) is (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane).

Question 2

What is the SMILES notation for (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane)?

Accepted Answer

The canonical SMILES for (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)cc1OC4(C)C.CC1(C)Oc2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3ccccc3C2=O)cc1OC4(C)C.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(N=C3SC(=S)N(CC)C3=O)cc2OC5(C)C)SC1=S.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(N=C3S/C(=C(\C#N)[N+]#[C-])N(CC)C3=O)cc2OC5(C)C)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(N=C3C(=O)c4ccccc4/C3=C(/C#N)[N+]#[C-])cc2OC5(C)C)C(=O)c2ccccc21.

Question 3

What is the InChIKey of (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane)?

Accepted Answer

The InChIKey is SIVHVIOZHWYMAB-MYXBHXJHSA-N. The full InChI is InChI=1S/C56H32O6S4.C44H22N6O4S4.C40H24O6S4.C36H24N8O4S6.C30H24N4O4S8.2C2H3F3.2C2H6/c1-55(2)43-51(49-41(61-55)23-33(63-49)21-39-45(57)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)46(39)58)65-54-44-52(66-53(43)54)50-42(62-56(44,3)4)24-34(64-50)22-40-47(59)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)48(40)60;1-43(2)31-39(37-25(53-43)15-27(55-37)49-33-29(23(17-45)47-5)19-11-7-9-13-21(19)35(33)51)57-42-32-40(58-41(31)42)38-26(54-44(32,3)4)16-28(56-38)50-34-30(24(18-46)48-6)20-12-8-10-14-22(20)36(34)52;1-39(2)27-35(33-25(45-39)15-17(47-33)13-23-29(41)19-9-5-6-10-20(19)30(23)42)49-38-28-36(50-37(27)38)34-26(46-40(28,3)4)16-18(48-34)14-24-31(43)21-11-7-8-12-22(21)32(24)44;1-9-43-31(45)29(53-33(43)15(13-37)39-7)41-19-11-17-23(49-19)25-21(35(3,4)47-17)27-28(51-25)22-26(52-27)24-18(48-36(22,5)6)12-20(50-24)42-30-32(46)44(10-2)34(54-30)16(14-38)40-8;1-7-33-25(35)23(45-27(33)39)31-13-9-11-17(41-13)19-15(29(3,4)37-11)21-22(43-19)16-20(44-21)18-12(38-30(16,5)6)10-14(42-18)32-24-26(36)34(8-2)28(40)46-24;2*1-2(3,4)5;2*1-2/h5-24H,1-4H3;7-16H,1-4H3;5-16H,1-4H3;11-12H,9-10H2,1-6H3;9-10H,7-8H2,1-6H3;2*1H3;2*1-2H3/b;29-23+,30-24?,49-33?,50-34?;;33-15-,34-16+,41-29?,42-30?;;;;;.

Question 4

What are the key properties of (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane)?

Accepted Answer

(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane) has a molecular weight of 4299.34 g/mol, XLogP of 62.57, 14 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 165068449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane)
PubChem CID	165068449
Molecular Formula	C214H144F6N18O24S26
Molecular Weight	4299.34 g/mol
Exact Mass	4294.32
IUPAC Name	(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;bis(1,1,1-trifluoroethane)
SMILES	CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)cc1OC4(C)C.CC1(C)Oc2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3ccccc3C2=O)cc1OC4(C)C.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(N=C3SC(=S)N(CC)C3=O)cc2OC5(C)C)SC1=S.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(N=C3S/C(=C(\C#N)[N+]#[C-])N(CC)C3=O)cc2OC5(C)C)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(N=C3C(=O)c4ccccc4/C3=C(/C#N)[N+]#[C-])cc2OC5(C)C)C(=O)c2ccccc21
InChI	InChI=1S/C56H32O6S4.C44H22N6O4S4.C40H24O6S4.C36H24N8O4S6.C30H24N4O4S8.2C2H3F3.2C2H6/c1-55(2)43-51(49-41(61-55)23-33(63-49)21-39-45(57)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)46(39)58)65-54-44-52(66-53(43)54)50-42(62-56(44,3)4)24-34(64-50)22-40-47(59)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)48(40)60;1-43(2)31-39(37-25(53-43)15-27(55-37)49-33-29(23(17-45)47-5)19-11-7-9-13-21(19)35(33)51)57-42-32-40(58-41(31)42)38-26(54-44(32,3)4)16-28(56-38)50-34-30(24(18-46)48-6)20-12-8-10-14-22(20)36(34)52;1-39(2)27-35(33-25(45-39)15-17(47-33)13-23-29(41)19-9-5-6-10-20(19)30(23)42)49-38-28-36(50-37(27)38)34-26(46-40(28,3)4)16-18(48-34)14-24-31(43)21-11-7-8-12-22(21)32(24)44;1-9-43-31(45)29(53-33(43)15(13-37)39-7)41-19-11-17-23(49-19)25-21(35(3,4)47-17)27-28(51-25)22-26(52-27)24-18(48-36(22,5)6)12-20(50-24)42-30-32(46)44(10-2)34(54-30)16(14-38)40-8;1-7-33-25(35)23(45-27(33)39)31-13-9-11-17(41-13)19-15(29(3,4)37-11)21-22(43-19)16-20(44-21)18-12(38-30(16,5)6)10-14(42-18)32-24-26(36)34(8-2)28(40)46-24;21-2(3,4)5;21-2/h5-24H,1-4H3;7-16H,1-4H3;5-16H,1-4H3;11-12H,9-10H2,1-6H3;9-10H,7-8H2,1-6H3;21H3;21-2H3/b;29-23+,30-24?,49-33?,50-34?;;33-15-,34-16+,41-29?,42-30?;;;;;
InChIKey	SIVHVIOZHWYMAB-MYXBHXJHSA-N
XLogP	62.57
TPSA	531.00 Å²
H-Bond Donors
H-Bond Acceptors	60
Rotatable Bonds	14
Heavy Atoms	288
Complexity	—

Rule	Value
MW ≤ 500	4299.34
LogP ≤ 5	62.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	60

Molecular Properties

Lipinski Rule of Five

Related Compounds

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