Question 1

What is the IUPAC name of N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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?

Accepted Answer

The IUPAC name of N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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 164994006) is N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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.

Question 2

What is the SMILES notation for N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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?

Accepted Answer

The canonical SMILES for N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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 CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3SC(=S)N(CC)C3=O)sc2-4)SC1=S.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3S/C(=C(\C#N)[N+]#[C-])N(CC)C3=O)sc2-4)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc3c(c1C2(C)C)C(C)(C)c1cc(N=C(C#N)[N+]#[C-])sc1-3.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3ccc(N=C(C#N)[N+]#[C-])s3)sc2-4)s1.[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3C(=O)N(C)C(=O)C(C#N)=C3C)sc2-4)C(=O)N(C)C1=O.

Question 3

What is the InChIKey of N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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?

Accepted Answer

The InChIKey is HHBHQPCLENFUNB-QAIVGTBUSA-N. The full InChI is InChI=1S/C42H18F4N6O2S3.C34H24N8O2S5.C34H26N6O4S3.C32H18N6S5.C28H24N4O2S7.C24H14N6S3/c1-41(2)19-11-27(51-33-29(25(13-47)49-5)15-7-21(43)23(45)9-17(15)35(33)53)55-37(19)39-31(41)32-40(57-39)38-20(42(32,3)4)12-28(56-38)52-34-30(26(14-48)50-6)16-8-22(44)24(46)10-18(16)36(34)54;1-9-41-29(43)27(48-31(41)17(13-35)37-7)39-19-11-15-23(45-19)25-21(33(15,3)4)22-26(47-25)24-16(34(22,5)6)12-20(46-24)40-28-30(44)42(10-2)32(49-28)18(14-36)38-8;1-13-15(12-35)29(41)39(8)31(43)23(13)37-18-10-16-25(45-18)27-20(33(16,3)4)21-28(47-27)26-17(34(21,5)6)11-19(46-26)38-24-14(2)22(36-7)30(42)40(9)32(24)44;1-31(2)15-11-19(17-7-9-23(39-17)37-21(13-33)35-5)41-27(15)29-25(31)26-30(43-29)28-16(32(26,3)4)12-20(42-28)18-8-10-24(40-18)38-22(14-34)36-6;1-7-31-23(33)21(40-25(31)35)29-13-9-11-17(37-13)19-15(27(11,3)4)16-20(39-19)18-12(28(16,5)6)10-14(38-18)30-22-24(34)32(8-2)26(36)41-22;1-23(2)11-7-15(29-13(9-25)27-5)31-19(11)21-17(23)18-22(33-21)20-12(24(18,3)4)8-16(32-20)30-14(10-26)28-6/h7-12H,1-4H3;11-12H,9-10H2,1-6H3;10-11H,1-6,8-9H3;7-12H,1-4H3;9-10H,7-8H2,1-6H3;7-8H,1-4H3/b29-25+,30-26?,51-33?,52-34?;31-17-,32-18+,39-27?,40-28?;;;;.

Question 4

What are the key properties of N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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?

Accepted Answer

N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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 4029.10 g/mol, XLogP of 53.52, 18 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-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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 164994006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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	164994006
Molecular Formula	C194H124F4N36O10S26
Molecular Weight	4029.10 g/mol
Exact Mass	4024.30
IUPAC Name	N-[14-[[cyano(isocyano)methylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-2-isocyanoacetonitrile;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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]-3,3,17,17-tetramethyl-7,10,13-trithiapentacyclo[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	CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3SC(=S)N(CC)C3=O)sc2-4)SC1=S.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3S/C(=C(\C#N)[N+]#[C-])N(CC)C3=O)sc2-4)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3C(=O)c5cc(F)c(F)cc5/C3=C(/C#N)[N+]#[C-])sc2-4)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc3c(c1C2(C)C)C(C)(C)c1cc(N=C(C#N)[N+]#[C-])sc1-3.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(-c3ccc(N=C(C#N)[N+]#[C-])s3)sc2-4)s1.[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4c(c2C3(C)C)C(C)(C)c2cc(N=C3C(=O)N(C)C(=O)C(C#N)=C3C)sc2-4)C(=O)N(C)C1=O
InChI	InChI=1S/C42H18F4N6O2S3.C34H24N8O2S5.C34H26N6O4S3.C32H18N6S5.C28H24N4O2S7.C24H14N6S3/c1-41(2)19-11-27(51-33-29(25(13-47)49-5)15-7-21(43)23(45)9-17(15)35(33)53)55-37(19)39-31(41)32-40(57-39)38-20(42(32,3)4)12-28(56-38)52-34-30(26(14-48)50-6)16-8-22(44)24(46)10-18(16)36(34)54;1-9-41-29(43)27(48-31(41)17(13-35)37-7)39-19-11-15-23(45-19)25-21(33(15,3)4)22-26(47-25)24-16(34(22,5)6)12-20(46-24)40-28-30(44)42(10-2)32(49-28)18(14-36)38-8;1-13-15(12-35)29(41)39(8)31(43)23(13)37-18-10-16-25(45-18)27-20(33(16,3)4)21-28(47-27)26-17(34(21,5)6)11-19(46-26)38-24-14(2)22(36-7)30(42)40(9)32(24)44;1-31(2)15-11-19(17-7-9-23(39-17)37-21(13-33)35-5)41-27(15)29-25(31)26-30(43-29)28-16(32(26,3)4)12-20(42-28)18-8-10-24(40-18)38-22(14-34)36-6;1-7-31-23(33)21(40-25(31)35)29-13-9-11-17(37-13)19-15(27(11,3)4)16-20(39-19)18-12(28(16,5)6)10-14(38-18)30-22-24(34)32(8-2)26(36)41-22;1-23(2)11-7-15(29-13(9-25)27-5)31-19(11)21-17(23)18-22(33-21)20-12(24(18,3)4)8-16(32-20)30-14(10-26)28-6/h7-12H,1-4H3;11-12H,9-10H2,1-6H3;10-11H,1-6,8-9H3;7-12H,1-4H3;9-10H,7-8H2,1-6H3;7-8H,1-4H3/b29-25+,30-26?,51-33?,52-34?;31-17-,32-18+,39-27?,40-28?;;;;
InChIKey	HHBHQPCLENFUNB-QAIVGTBUSA-N
XLogP	53.52
TPSA	591.81 Å²
H-Bond Donors
H-Bond Acceptors	57
Rotatable Bonds	18
Heavy Atoms	270
Complexity	—

Rule	Value
MW ≤ 500	4029.10
LogP ≤ 5	53.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	57

Molecular Properties

Lipinski Rule of Five

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