N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C242H178F4N30O14S20 — CID 165069176

About N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 165069176) has the molecular formula C242H178F4N30O14S20 and a molecular weight of 4447.61 g/mol. Its IUPAC name is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 165069176
• Molecular Formula: C242H178F4N30O14S20
• Molecular Weight: 4447.61 g/mol
• Exact Mass: 4442.85
• IUPAC Name: N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1(C)C(C=C2C(=O)c3cc4cc5ccccc5cc4cc3C2=O)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(C=C1C(=O)c3cc4cc5ccccc5cc4cc3C1=O)=C2.CCN1C(=O)/C(=N/C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2/SC(=S)N(CC)C2=O)=C3)SC1=S.[C-]#[N+]/C(C#N)=C1/S/C(=N\C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2/SC(=C(C#N)C#N)N(CC)C2=O)=C3)C(=O)N1CC.[C-]#[N+]C(C#N)=C1/C(=N/C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2\C(=O)c4cc(F)c(F)cc4\C2=C(\C#N)[N+]#[C-])=C3)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1ccc(C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(c2ccc(N=C(C#N)[N+]#[C-])s2)=C3)s1.[C-]#[N+]C1=C(C)/C(=N\C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2/C(=O)N(C)C(=O)C(C#N)=C2C)=C3)C(=O)N(C)C1=O
• InChI: InChI=1S/C57H38O4S2.C45H24F4N6O2S2.C37H30N8O2S4.C37H32N6O4S2.C35H24N6S4.C31H30N4O2S6/c1-55(2)35(23-41-49(58)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)50(41)59)25-43-45(55)47-53(62-43)54-48(57(47,5)6)46-44(63-54)26-36(56(46,3)4)24-42-51(60)39-21-33-17-29-13-9-10-14-30(29)18-34(33)22-40(39)52(42)61;1-43(2)29(54-37-31(25(15-50)52-7)17-9-21(46)23(48)11-19(17)39(37)56)13-27-33(43)35-41(58-27)42-36(45(35,5)6)34-28(59-42)14-30(44(34,3)4)55-38-32(26(16-51)53-8)18-10-22(47)24(49)12-20(18)40(38)57;1-10-44-31(46)29(50-33(44)17(14-38)15-39)42-21-12-19-23(35(21,3)4)25-27(48-19)28-26(37(25,7)8)24-20(49-28)13-22(36(24,5)6)43-30-32(47)45(11-2)34(51-30)18(16-40)41-9;1-15-17(14-38)31(44)42(10)33(46)27(15)40-20-12-18-22(35(20,3)4)24-29(48-18)30-25(37(24,7)8)23-19(49-30)13-21(36(23,5)6)41-28-16(2)26(39-9)32(45)43(11)34(28)47;1-33(2)17(19-9-11-25(42-19)40-23(15-36)38-7)13-21-27(33)29-31(44-21)32-30(35(29,5)6)28-22(45-32)14-18(34(28,3)4)20-10-12-26(43-20)41-24(16-37)39-8;1-9-34-25(36)23(42-27(34)38)32-15-11-13-17(29(15,3)4)19-21(40-13)22-20(31(19,7)8)18-14(41-22)12-16(30(18,5)6)33-24-26(37)35(10-2)28(39)43-24/h7-26H,1-6H3;9-14H,1-6H3;12-13H,10-11H2,1-8H3;12-13H,1-8,10-11H3;9-14H,1-6H3;11-12H,9-10H2,1-8H3/b;31-25+,32-26?,54-37-,55-38-;34-18+,42-29+,43-30-;40-27+,41-28+;;32-23-,33-24+
• InChIKey: SLXGHRAZNRRBDZ-XQWZNNHWSA-N
• XLogP: 58.33
• TPSA: 598.50 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 18
• Heavy Atoms: 310
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4447.61
LogP ≤ 5	58.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 165069176) is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is CC1(C)C(C=C2C(=O)c3cc4cc5ccccc5cc4cc3C2=O)=Cc2sc3c(c21)C(C)(C)c1c-3sc2c1C(C)(C)C(C=C1C(=O)c3cc4cc5ccccc5cc4cc3C1=O)=C2.CCN1C(=O)/C(=N/C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2/SC(=S)N(CC)C2=O)=C3)SC1=S.[C-]#[N+]/C(C#N)=C1/S/C(=N\C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2/SC(=C(C#N)C#N)N(CC)C2=O)=C3)C(=O)N1CC.[C-]#[N+]C(C#N)=C1/C(=N/C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2\C(=O)c4cc(F)c(F)cc4\C2=C(\C#N)[N+]#[C-])=C3)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1ccc(C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(c2ccc(N=C(C#N)[N+]#[C-])s2)=C3)s1.[C-]#[N+]C1=C(C)/C(=N\C2=Cc3sc4c(c3C2(C)C)C(C)(C)c2c-4sc3c2C(C)(C)C(/N=C2/C(=O)N(C)C(=O)C(C#N)=C2C)=C3)C(=O)N(C)C1=O.

What is the InChIKey of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is SLXGHRAZNRRBDZ-XQWZNNHWSA-N. The full InChI is InChI=1S/C57H38O4S2.C45H24F4N6O2S2.C37H30N8O2S4.C37H32N6O4S2.C35H24N6S4.C31H30N4O2S6/c1-55(2)35(23-41-49(58)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)50(41)59)25-43-45(55)47-53(62-43)54-48(57(47,5)6)46-44(63-54)26-36(56(46,3)4)24-42-51(60)39-21-33-17-29-13-9-10-14-30(29)18-34(33)22-40(39)52(42)61;1-43(2)29(54-37-31(25(15-50)52-7)17-9-21(46)23(48)11-19(17)39(37)56)13-27-33(43)35-41(58-27)42-36(45(35,5)6)34-28(59-42)14-30(44(34,3)4)55-38-32(26(16-51)53-8)18-10-22(47)24(49)12-20(18)40(38)57;1-10-44-31(46)29(50-33(44)17(14-38)15-39)42-21-12-19-23(35(21,3)4)25-27(48-19)28-26(37(25,7)8)24-20(49-28)13-22(36(24,5)6)43-30-32(47)45(11-2)34(51-30)18(16-40)41-9;1-15-17(14-38)31(44)42(10)33(46)27(15)40-20-12-18-22(35(20,3)4)24-29(48-18)30-25(37(24,7)8)23-19(49-30)13-21(36(23,5)6)41-28-16(2)26(39-9)32(45)43(11)34(28)47;1-33(2)17(19-9-11-25(42-19)40-23(15-36)38-7)13-21-27(33)29-31(44-21)32-30(35(29,5)6)28-22(45-32)14-18(34(28,3)4)20-10-12-26(43-20)41-24(16-37)39-8;1-9-34-25(36)23(42-27(34)38)32-15-11-13-17(29(15,3)4)19-21(40-13)22-20(31(19,7)8)18-14(41-22)12-16(30(18,5)6)33-24-26(37)35(10-2)28(39)43-24/h7-26H,1-6H3;9-14H,1-6H3;12-13H,10-11H2,1-8H3;12-13H,1-8,10-11H3;9-14H,1-6H3;11-12H,9-10H2,1-8H3/b;31-25+,32-26?,54-37-,55-38-;34-18+,42-29+,43-30-;40-27+,41-28+;;32-23-,33-24+.

What are the key properties of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?

N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 4447.61 g/mol, XLogP of 58.33, 18 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,10,10,13,13-hexamethyl-3,17-dithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 165069176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).