N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide

C140H72F4N40O6S16 — CID 165098774

About N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide

N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 165098774) has the molecular formula C140H72F4N40O6S16 and a molecular weight of 2999.45 g/mol. Its IUPAC name is N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

• Compound Name: N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide
• PubChem CID: 165098774
• Molecular Formula: C140H72F4N40O6S16
• Molecular Weight: 2999.45 g/mol
• Exact Mass: 2996.20
• IUPAC Name: N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide
• SMILES: [C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(sc5cc(N=C6C(=O)c7cc(F)c(F)cc7/C6=C(/C#N)[N+]#[C-])n(C)c54)c3n2C)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3sc4c(sc5cc(-c6sc(N=C(C#N)[N+]#[C-])cc6OC)n(C)c54)c3n2C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3sc4c(sc5cc(-c6sc(N=C(C#N)[N+]#[C-])cc6OCCC)n(C)c54)c3n2C)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c(sc4cc(N=C(C#N)C#N)n(C)c43)c2n1C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(N=C(C#N)[N+]#[C-])s6)n(C)c54)c3n2C)s1
• InChI: InChI=1S/C36H12F4N8O2S2.C32H24N8O2S4.C28H16N8O2S4.C26H12N8S4.C18H8N8S2/c1-43-21(11-41)27-13-5-17(37)19(39)7-15(13)33(49)29(27)45-25-9-23-31(47(25)3)35-36(51-23)32-24(52-35)10-26(48(32)4)46-30-28(22(12-42)44-2)14-6-18(38)20(40)8-16(14)34(30)50;1-7-9-41-19-13-25(37-23(15-33)35-3)45-29(19)17-11-21-27(39(17)5)31-32(43-21)28-22(44-31)12-18(40(28)6)30-20(42-10-8-2)14-26(46-30)38-24(16-34)36-4;1-31-19(11-29)33-21-9-15(37-5)25(41-21)13-7-17-23(35(13)3)27-28(39-17)24-18(40-27)8-14(36(24)4)26-16(38-6)10-22(42-26)34-20(12-30)32-2;1-29-19(11-27)31-21-7-5-15(35-21)13-9-17-23(33(13)3)25-26(37-17)24-18(38-25)10-14(34(24)4)16-6-8-22(36-16)32-20(12-28)30-2;1-22-12(8-21)24-14-5-11-16(26(14)3)18-17(28-11)15-10(27-18)4-13(25(15)2)23-9(6-19)7-20/h5-10H,3-4H3;11-14H,7-10H2,1-2,5-6H3;7-10H,3-6H3;5-10H,3-4H3;4-5H,2-3H3/b27-21+,28-22?,45-29?,46-30?
• InChIKey: XYSVVHAAFPQREI-DPGXDFBKSA-N
• XLogP: 39.93
• TPSA: 544.89 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 24
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2999.45
LogP ≤ 5	39.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide?

The IUPAC name of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide (CID 165098774) is N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide.

What is the SMILES notation for N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide?

The canonical SMILES for N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(sc5cc(N=C6C(=O)c7cc(F)c(F)cc7/C6=C(/C#N)[N+]#[C-])n(C)c54)c3n2C)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3sc4c(sc5cc(-c6sc(N=C(C#N)[N+]#[C-])cc6OC)n(C)c54)c3n2C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3sc4c(sc5cc(-c6sc(N=C(C#N)[N+]#[C-])cc6OCCC)n(C)c54)c3n2C)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c(sc4cc(N=C(C#N)C#N)n(C)c43)c2n1C.[C-]#[N+]C(C#N)=Nc1ccc(-c2cc3sc4c(sc5cc(-c6ccc(N=C(C#N)[N+]#[C-])s6)n(C)c54)c3n2C)s1.

What is the InChIKey of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide?

The InChIKey is XYSVVHAAFPQREI-DPGXDFBKSA-N. The full InChI is InChI=1S/C36H12F4N8O2S2.C32H24N8O2S4.C28H16N8O2S4.C26H12N8S4.C18H8N8S2/c1-43-21(11-41)27-13-5-17(37)19(39)7-15(13)33(49)29(27)45-25-9-23-31(47(25)3)35-36(51-23)32-24(52-35)10-26(48(32)4)46-30-28(22(12-42)44-2)14-6-18(38)20(40)8-16(14)34(30)50;1-7-9-41-19-13-25(37-23(15-33)35-3)45-29(19)17-11-21-27(39(17)5)31-32(43-21)28-22(44-31)12-18(40(28)6)30-20(42-10-8-2)14-26(46-30)38-24(16-34)36-4;1-31-19(11-29)33-21-9-15(37-5)25(41-21)13-7-17-23(35(13)3)27-28(39-17)24-18(40-27)8-14(36(24)4)26-16(38-6)10-22(42-26)34-20(12-30)32-2;1-29-19(11-27)31-21-7-5-15(35-21)13-9-17-23(33(13)3)25-26(37-17)24-18(38-25)10-14(34(24)4)16-6-8-22(36-16)32-20(12-28)30-2;1-22-12(8-21)24-14-5-11-16(26(14)3)18-17(28-11)15-10(27-18)4-13(25(15)2)23-9(6-19)7-20/h5-10H,3-4H3;11-14H,7-10H2,1-2,5-6H3;7-10H,3-6H3;5-10H,3-4H3;4-5H,2-3H3/b27-21+,28-22?,45-29?,46-30?;;;;.

What are the key properties of N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide?

N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 2999.45 g/mol, XLogP of 39.93, 24 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 165098774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).