Question 1

What is the IUPAC name of 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?

Accepted Answer

The IUPAC name of 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 165004759) is 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Question 2

What is the SMILES notation for 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?

Accepted Answer

The canonical SMILES for 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(C)Oc2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CC5CCCCC5CC4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)cc1OC3(C)C.CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C2C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC3(C)C.CCN1C(=O)C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=S)N(CC)C3=O)cc2OC4(C)C)SC1=S.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC3(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2cc(F)c(F)cc21.

Question 3

What is the InChIKey of 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?

Accepted Answer

The InChIKey is VTPBXLZEKYBHSP-SUXCRBHFSA-N. The full InChI is InChI=1S/C46H48N2O6S2.C44H20F4N6O4S2.C42H27F3O6S2.C38H36N2O6S2.C36H28N6O6S2.C30H26N4O4S6/c1-45(2)31-17-30-32(18-29(31)43-33(53-45)19-35(55-43)47-37-39(49)25-13-21-9-5-6-10-22(21)14-26(25)40(37)50)46(3,4)54-34-20-36(56-44(30)34)48-38-41(51)27-15-23-11-7-8-12-24(23)16-28(27)42(38)52;1-43(2)23-7-22-24(8-21(23)41-31(57-43)13-33(59-41)53-37-35(29(15-49)51-5)17-9-25(45)27(47)11-19(17)39(37)55)44(3,4)58-32-14-34(60-42(22)32)54-38-36(30(16-50)52-6)18-10-26(46)28(48)12-20(18)40(38)56;1-18-6-8-22-24(10-18)34(46)36(48)26(22)12-20-14-32-38(52-20)28-16-31-29(17-30(28)40(2,3)50-32)39-33(51-41(31,4)5)15-21(53-39)13-27-23-9-7-19(42(43,44)45)11-25(23)35(47)37(27)49;1-37(2)23-13-22-24(14-21(23)35-25(45-37)15-27(47-35)39-29-31(41)17-9-5-6-10-18(17)32(29)42)38(3,4)46-26-16-28(48-36(22)26)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-15-19(13-37)31(43)41(7)33(45)27(15)39-25-11-23-29(49-25)17-9-22-18(10-21(17)35(3,4)47-23)30-24(48-36(22,5)6)12-26(50-30)40-28-16(2)20(14-38)32(44)42(8)34(28)46;1-7-33-25(35)23(43-27(33)39)31-19-11-17-21(41-19)13-9-16-14(10-15(13)29(3,4)37-17)22-18(38-30(16,5)6)12-20(42-22)32-24-26(36)34(8-2)28(40)44-24/h17-28H,5-16H2,1-4H3;7-14H,1-4H3;6-17H,1-5H3;13-20H,5-12H2,1-4H3;9-12H,1-8H3;9-12H,7-8H2,1-6H3/b;35-29+,36-30?,53-37?,54-38?;26-12-,27-13-;;;.

Question 4

What are the key properties of 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one?

Accepted Answer

5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 4459.24 g/mol, XLogP of 54.95, 14 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 165004759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID	165004759
Molecular Formula	C236H185F7N20O32S16
Molecular Weight	4459.24 g/mol
Exact Mass	4454.89
IUPAC Name	5-[[16-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILES	CC1(C)Oc2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CC5CCCCC5CC4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)cc1OC3(C)C.CC1=C(C#N)C(=O)N(C)C(=O)C1=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C2C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC3(C)C.CCN1C(=O)C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=S)N(CC)C3=O)cc2OC4(C)C)SC1=S.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)cc1OC3(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2cc(F)c(F)cc21
InChI	InChI=1S/C46H48N2O6S2.C44H20F4N6O4S2.C42H27F3O6S2.C38H36N2O6S2.C36H28N6O6S2.C30H26N4O4S6/c1-45(2)31-17-30-32(18-29(31)43-33(53-45)19-35(55-43)47-37-39(49)25-13-21-9-5-6-10-22(21)14-26(25)40(37)50)46(3,4)54-34-20-36(56-44(30)34)48-38-41(51)27-15-23-11-7-8-12-24(23)16-28(27)42(38)52;1-43(2)23-7-22-24(8-21(23)41-31(57-43)13-33(59-41)53-37-35(29(15-49)51-5)17-9-25(45)27(47)11-19(17)39(37)55)44(3,4)58-32-14-34(60-42(22)32)54-38-36(30(16-50)52-6)18-10-26(46)28(48)12-20(18)40(38)56;1-18-6-8-22-24(10-18)34(46)36(48)26(22)12-20-14-32-38(52-20)28-16-31-29(17-30(28)40(2,3)50-32)39-33(51-41(31,4)5)15-21(53-39)13-27-23-9-7-19(42(43,44)45)11-25(23)35(47)37(27)49;1-37(2)23-13-22-24(14-21(23)35-25(45-37)15-27(47-35)39-29-31(41)17-9-5-6-10-18(17)32(29)42)38(3,4)46-26-16-28(48-36(22)26)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-15-19(13-37)31(43)41(7)33(45)27(15)39-25-11-23-29(49-25)17-9-22-18(10-21(17)35(3,4)47-23)30-24(48-36(22,5)6)12-26(50-30)40-28-16(2)20(14-38)32(44)42(8)34(28)46;1-7-33-25(35)23(43-27(33)39)31-19-11-17-21(41-19)13-9-16-14(10-15(13)29(3,4)37-17)22-18(38-30(16,5)6)12-20(42-22)32-24-26(36)34(8-2)28(40)44-24/h17-28H,5-16H2,1-4H3;7-14H,1-4H3;6-17H,1-5H3;13-20H,5-12H2,1-4H3;9-12H,1-8H3;9-12H,7-8H2,1-6H3/b;35-29+,36-30?,53-37?,54-38?;26-12-,27-13-;;;
InChIKey	VTPBXLZEKYBHSP-SUXCRBHFSA-N
XLogP	54.95
TPSA	692.60 Å²
H-Bond Donors
H-Bond Acceptors	62
Rotatable Bonds	14
Heavy Atoms	311
Complexity	—

Rule	Value
MW ≤ 500	4459.24
LogP ≤ 5	54.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	62

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions