Question 1

What is the IUPAC name of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

The IUPAC name of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione (CID 164991791) is N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione.

Question 2

What is the SMILES notation for N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

The canonical SMILES for N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione is CC1(C)Oc2cc(/C=C3\C(=O)C(=O)c4ccc(C(F)(F)F)cc43)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(/C=C2\C(=O)C(=O)c3ccc(C(F)(F)F)cc32)cc1OC4(C)C.CC1(C)Oc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)cc1OC4(C)C.CC1(C)Oc2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)cc1OC4(C)C.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(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)=Nc1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C(C)(C)O2)c1sc(N=C(C#N)C#N)cc1OC4(C)C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C)(C)O3)c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)cc2OC5(C)C)s1.

Question 3

What is the InChIKey of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

The InChIKey is IUFXIHQUPZFPOZ-PWJXYEFJSA-N. The full InChI is InChI=1S/C60H38O6S2.C50H52N2O6S2.C46H28F6O6S2.C40H30N8O4S4.C38H24N6O2S4.C30H20N6O2S2/c1-59(2)49-23-37-22-46-50(60(3,4)66-52-28-40(68-58(46)52)26-48-55(63)43-19-35-15-31-11-7-8-12-32(31)16-36(35)20-44(43)56(48)64)24-38(37)21-45(49)57-51(65-59)27-39(67-57)25-47-53(61)41-17-33-13-29-9-5-6-10-30(29)14-34(33)18-42(41)54(47)62;1-49(2)35-19-27-18-34-36(50(3,4)58-38-22-40(60-48(34)38)52-42-45(55)31-15-25-11-7-8-12-26(25)16-32(31)46(42)56)20-28(27)17-33(35)47-37(57-49)21-39(59-47)51-41-43(53)29-13-23-9-5-6-10-24(23)14-30(29)44(41)54;1-43(2)33-11-19-10-32-34(44(3,4)58-36-18-24(60-42(32)36)16-30-28-14-22(46(50,51)52)6-8-26(28)38(54)40(30)56)12-20(19)9-31(33)41-35(57-43)17-23(59-41)15-29-27-13-21(45(47,48)49)5-7-25(27)37(53)39(29)55;1-9-47-35(49)33(55-37(47)25(17-41)43-7)45-29-15-27-31(53-29)21-11-19-14-24-22(12-20(19)13-23(21)39(3,4)51-27)32-28(52-40(24,5)6)16-30(54-32)46-34-36(50)48(10-2)38(56-34)26(18-42)44-8;1-37(2)23-13-19-12-22-24(38(3,4)46-26-16-30(50-36(22)26)28-8-10-34(48-28)44-32(18-40)42-6)14-20(19)11-21(23)35-25(45-37)15-29(49-35)27-7-9-33(47-27)43-31(17-39)41-5;1-29(2)20-8-16-7-19-21(30(3,4)38-23-11-26(40-28(19)23)36-24(14-33)34-5)9-15(16)6-18(20)27-22(37-29)10-25(39-27)35-17(12-31)13-32/h5-28,37-38H,1-4H3;17-32H,5-16H2,1-4H3;5-20H,1-4H3;11-16,19-20H,9-10H2,1-6H3;7-16,19-20H,1-4H3;6-11,15-16H,1-4H3/b;;29-15-,30-16-;37-25-,38-26+,45-33?,46-34?;;.

Question 4

What are the key properties of N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione has a molecular weight of 4715.63 g/mol, XLogP of 64.16, 16 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
PubChem CID	164991791
Molecular Formula	C264H192F6N22O26S16
Molecular Weight	4715.63 g/mol
Exact Mass	4710.98
IUPAC Name	N-[5-[18-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[18-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;N-[18-(dicyanomethylideneamino)-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]-1-isocyanomethanimidoyl cyanide;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
SMILES	CC1(C)Oc2cc(/C=C3\C(=O)C(=O)c4ccc(C(F)(F)F)cc43)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(/C=C2\C(=O)C(=O)c3ccc(C(F)(F)F)cc32)cc1OC4(C)C.CC1(C)Oc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)cc1OC4(C)C.CC1(C)Oc2cc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)cc1OC4(C)C.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(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)=Nc1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C(C)(C)O2)c1sc(N=C(C#N)C#N)cc1OC4(C)C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C)(C)O3)c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)cc2OC5(C)C)s1
InChI	InChI=1S/C60H38O6S2.C50H52N2O6S2.C46H28F6O6S2.C40H30N8O4S4.C38H24N6O2S4.C30H20N6O2S2/c1-59(2)49-23-37-22-46-50(60(3,4)66-52-28-40(68-58(46)52)26-48-55(63)43-19-35-15-31-11-7-8-12-32(31)16-36(35)20-44(43)56(48)64)24-38(37)21-45(49)57-51(65-59)27-39(67-57)25-47-53(61)41-17-33-13-29-9-5-6-10-30(29)14-34(33)18-42(41)54(47)62;1-49(2)35-19-27-18-34-36(50(3,4)58-38-22-40(60-48(34)38)52-42-45(55)31-15-25-11-7-8-12-26(25)16-32(31)46(42)56)20-28(27)17-33(35)47-37(57-49)21-39(59-47)51-41-43(53)29-13-23-9-5-6-10-24(23)14-30(29)44(41)54;1-43(2)33-11-19-10-32-34(44(3,4)58-36-18-24(60-42(32)36)16-30-28-14-22(46(50,51)52)6-8-26(28)38(54)40(30)56)12-20(19)9-31(33)41-35(57-43)17-23(59-41)15-29-27-13-21(45(47,48)49)5-7-25(27)37(53)39(29)55;1-9-47-35(49)33(55-37(47)25(17-41)43-7)45-29-15-27-31(53-29)21-11-19-14-24-22(12-20(19)13-23(21)39(3,4)51-27)32-28(52-40(24,5)6)16-30(54-32)46-34-36(50)48(10-2)38(56-34)26(18-42)44-8;1-37(2)23-13-19-12-22-24(38(3,4)46-26-16-30(50-36(22)26)28-8-10-34(48-28)44-32(18-40)42-6)14-20(19)11-21(23)35-25(45-37)15-29(49-35)27-7-9-33(47-27)43-31(17-39)41-5;1-29(2)20-8-16-7-19-21(30(3,4)38-23-11-26(40-28(19)23)36-24(14-33)34-5)9-15(16)6-18(20)27-22(37-29)10-25(39-27)35-17(12-31)13-32/h5-28,37-38H,1-4H3;17-32H,5-16H2,1-4H3;5-20H,1-4H3;11-16,19-20H,9-10H2,1-6H3;7-16,19-20H,1-4H3;6-11,15-16H,1-4H3/b;;29-15-,30-16-;37-25-,38-26+,45-33?,46-34?;;
InChIKey	IUFXIHQUPZFPOZ-PWJXYEFJSA-N
XLogP	64.16
TPSA	643.43 Å²
H-Bond Donors
H-Bond Acceptors	57
Rotatable Bonds	16
Heavy Atoms	334
Complexity	—

Rule	Value
MW ≤ 500	4715.63
LogP ≤ 5	64.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	57

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions