About 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile
4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 160666382) has the molecular formula C267H92F10N40OS16
and a molecular weight of 4579.00 g/mol. Its IUPAC name is 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile.
Frequently Asked Questions
What is the IUPAC name of 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile (CID 160666382) is 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile is N#C/N=c1/c2cc(-c3ccc(F)cc3)ccc2c2c1sc1c2sc2/c(=N\C#N)c3cc(-c4ccc(F)cc4)ccc3c21.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)cc3)ccc2-c2c1sc1c3c(sc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc([N+]#[C-])cc2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)cc3)ccc2-c2c1sc1c3c(sc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2ccc(F)cc2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)cc3)cnc2-c2c1sc1c3c(sc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)cnc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(OC(F)(F)F)cc3)cnc2-c2c1sc1c3c(sc21)/C(=C(\C#N)[N+]#[C-])c1cc(C)cnc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(F)c3ccccc3c2-c2c1sc1c3c(sc21)/C(=C(\C#N)[N+]#[C-])c1cc(F)c2ccccc2c1-3.[C-]#[N+]/C(C#N)=C1/c2ccc3ccccc3c2-c2c1sc1c3c(sc21)/C(=C(\C#N)[N+]#[C-])c1ccc2ccccc2c1-3.[C-]#[N+]/C(C#N)=C1/c2cccnc2-c2c1sc1c3c(sc21)/C(=C(\C#N)[N+]#[C-])c1cccnc1-3.
What is the InChIKey of 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is RMIXFNXBUNEQLR-QBDYOMTFSA-N. The full InChI is InChI=1S/C40H14N6S2.C38H14F2N4S2.C34H14F2N4S2.C34H10F2N4S2.C34H12N4S2.C32H11F3N6OS2.C31H11FN6S2.C24H6N6S2/c1-44-26-12-8-23(9-13-26)25-11-15-28-30(17-25)34(32(20-43)46-3)38-36(28)40-39(48-38)35-27-14-10-24(22-6-4-21(18-41)5-7-22)16-29(27)33(37(35)47-40)31(19-42)45-2;1-43-29(17-41)31-27-15-21(19-3-9-23(39)10-4-19)7-13-25(27)33-35(31)45-38-34-26-14-8-22(20-5-11-24(40)12-6-20)16-28(26)32(30(18-42)44-2)36(34)46-37(33)38;35-21-7-1-17(2-8-21)19-5-11-23-25(13-19)29(39-15-37)31-27(23)33-34(41-31)28-24-12-6-20(18-3-9-22(36)10-4-18)14-26(24)30(40-16-38)32(28)42-33;1-39-23(13-37)27-19-11-21(35)15-7-3-5-9-17(15)25(19)29-31(27)41-34-30-26-18-10-6-4-8-16(18)22(36)12-20(26)28(24(14-38)40-2)32(30)42-33(29)34;1-37-23(15-35)27-21-13-11-17-7-3-5-9-19(17)25(21)29-31(27)39-34-30-26-20-10-6-4-8-18(20)12-14-22(26)28(24(16-36)38-2)32(30)40-33(29)34;1-14-8-18-22(20(10-36)38-2)28-24(26(18)40-12-14)30-31(43-28)25-27-19(23(29(25)44-30)21(11-37)39-3)9-16(13-41-27)15-4-6-17(7-5-15)42-32(33,34)35;1-14-8-18-22(20(10-33)35-2)28-24(26(18)37-12-14)30-31(39-28)25-27-19(23(29(25)40-30)21(11-34)36-3)9-16(13-38-27)15-4-6-17(32)7-5-15;1-27-13(9-25)15-11-5-3-7-29-19(11)17-21(15)31-24-18-20-12(6-4-8-30-20)16(14(10-26)28-2)22(18)32-23(17)24/h4-17H;3-16H;1-14H;3-12H;3-14H;4-9,12-13H,1H3;4-9,12-13H,1H3;3-8H/b33-31-,34-32+;31-29-,32-30+;39-29-,40-30-;2*27-23-,28-24+;2*22-20+,23-21-;15-13-,16-14+.
What are the key properties of 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile?
4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 4579.00 g/mol, XLogP of 73.74, 9 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9Z,20E)-9,20-bis[cyano(isocyano)methylidene]-17-(4-isocyanophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-6-yl]benzonitrile;[20-cyanoimino-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]cyanamide;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-6,17-bis(4-fluorophenyl)-11,22-dithiahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-10,25-difluoro-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(28E)-28-[cyano(isocyano)methylidene]-15,30-dithiaoctacyclo[14.14.0.02,14.03,12.04,9.017,29.018,27.019,24]triaconta-1(16),2(14),3(12),4,6,8,10,17(29),18(27),19,21,23,25-tridecaen-13-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-17-(4-fluorophenyl)-6-methyl-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-methyl-17-[4-(trifluoromethoxy)phenyl]-11,22-dithia-4,15-diazahexacyclo[10.10.0.02,10.03,8.013,21.014,19]docosa-1(12),2(10),3(8),4,6,13(21),14(19),15,17-nonaen-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 160666382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).