(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

C307H119F24N51O8S2 — CID 157454042

IUPAC(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cccs2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2-c2ccc(OC(F)(F)F)cc2)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1ccccc21)-c1c(ccc2ccccc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1cccnc21)-c1c(ccc2cccnc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(C)cc21)-c1ncc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1ccc2ccccc2c1-3.[C-]#[N+]/C(C#N)=C1\c2cc3c(nc2-c2c1ccc1ccccc21)-c1c(ccc2ccccc12)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/C35H14F6N4O2.C34H14N4S2.C34H14N4.C33H13N5.C32H12N6.C31H14N4.2C30H12F6N4O2.C26H9F3N6O.C22H5F3N10O/c1-17-4-10-21-23(12-17)30(27(15-42)44-2)25-14-26-31(28(16-43)45-3)24-13-20(47-35(39,40)41)9-11-22(24)33(26)29(32(21)25)18-5-7-19(8-6-18)46-34(36,37)38;1-37-29(17-35)33-25-13-19(31-5-3-11-39-31)7-9-21(25)23-15-24-22-10-8-20(32-6-4-12-40-32)14-26(22)34(30(18-36)38-2)28(24)16-27(23)33;1-37-29(17-35)33-23-13-11-19-7-3-5-9-21(19)31(23)25-15-26-28(16-27(25)33)34(30(18-36)38-2)24-14-12-20-8-4-6-10-22(20)32(24)26;1-36-26(16-34)28-22-13-11-18-7-3-5-9-20(18)30(22)32-24(28)15-25-29(27(17-35)37-2)23-14-12-19-8-4-6-10-21(19)31(23)33(25)38-32;1-35-25(15-33)27-19-9-7-17-5-3-11-37-31(17)29(19)23-14-24-22(13-21(23)27)28(26(16-34)36-2)20-10-8-18-6-4-12-38-32(18)30(20)24;1-17-8-10-20-22-13-25-26(14-24(22)31(23(20)12-17)28(16-33)35-3)30(27(15-32)34-2)21-11-9-18-6-4-5-7-19(18)29(21)25;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-12-4-18-22(20(8-30)32-2)14-6-15-17(7-16(14)24(18)34-10-12)25-19(23(15)21(9-31)33-3)5-13(11-35-25)36-26(27,28)29;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h4-14H,1H3;3-16H;3-16H;3-15H;3-14H;4-14H,1H3;2*5-10H,1-2H3;4-7,10-11H,1H3;6-7H,1H3/b30-27+,31-28-;2*33-29-,34-30+;28-26-,29-27+;27-25-,28-26+;30-27-,31-28+;27-23+,28-24+;26-22-,27-23+;22-20-,23-21+;12-9+,13-10-
InChIKeyBTDHIDLVRXLJPF-DXRVIIFXSA-N
MW5169.76 g/mol
LogP76.72
Rot. Bonds11

About (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 157454042) has the molecular formula C307H119F24N51O8S2 and a molecular weight of 5169.76 g/mol. Its IUPAC name is (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
PubChem CID157454042
Molecular FormulaC307H119F24N51O8S2
Molecular Weight5169.76 g/mol
Exact Mass5165.95
IUPAC Name(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cccs2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2-c2ccc(OC(F)(F)F)cc2)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1ccccc21)-c1c(ccc2ccccc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1cccnc21)-c1c(ccc2cccnc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(C)cc21)-c1ncc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1ccc2ccccc2c1-3.[C-]#[N+]/C(C#N)=C1\c2cc3c(nc2-c2c1ccc1ccccc21)-c1c(ccc2ccccc12)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3
InChIInChI=1S/C35H14F6N4O2.C34H14N4S2.C34H14N4.C33H13N5.C32H12N6.C31H14N4.2C30H12F6N4O2.C26H9F3N6O.C22H5F3N10O/c1-17-4-10-21-23(12-17)30(27(15-42)44-2)25-14-26-31(28(16-43)45-3)24-13-20(47-35(39,40)41)9-11-22(24)33(26)29(32(21)25)18-5-7-19(8-6-18)46-34(36,37)38;1-37-29(17-35)33-25-13-19(31-5-3-11-39-31)7-9-21(25)23-15-24-22-10-8-20(32-6-4-12-40-32)14-26(22)34(30(18-36)38-2)28(24)16-27(23)33;1-37-29(17-35)33-23-13-11-19-7-3-5-9-21(19)31(23)25-15-26-28(16-27(25)33)34(30(18-36)38-2)24-14-12-20-8-4-6-10-22(20)32(24)26;1-36-26(16-34)28-22-13-11-18-7-3-5-9-20(18)30(22)32-24(28)15-25-29(27(17-35)37-2)23-14-12-19-8-4-6-10-21(19)31(23)33(25)38-32;1-35-25(15-33)27-19-9-7-17-5-3-11-37-31(17)29(19)23-14-24-22(13-21(23)27)28(26(16-34)36-2)20-10-8-18-6-4-12-38-32(18)30(20)24;1-17-8-10-20-22-13-25-26(14-24(22)31(23(20)12-17)28(16-33)35-3)30(27(15-32)34-2)21-11-9-18-6-4-5-7-19(18)29(21)25;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-12-4-18-22(20(8-30)32-2)14-6-15-17(7-16(14)24(18)34-10-12)25-19(23(15)21(9-31)33-3)5-13(11-35-25)36-26(27,28)29;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h4-14H,1H3;3-16H;3-16H;3-15H;3-14H;4-14H,1H3;2*5-10H,1-2H3;4-7,10-11H,1H3;6-7H,1H3/b30-27+,31-28-;2*33-29-,34-30+;28-26-,29-27+;27-25-,28-26+;30-27-,31-28+;27-23+,28-24+;26-22-,27-23+;22-20-,23-21+;12-9+,13-10-
InChIKeyBTDHIDLVRXLJPF-DXRVIIFXSA-N
XLogP76.72
TPSA778.63 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds11
Heavy Atoms392
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005169.76
LogP ≤ 576.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (CID 157454042) is (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cccs2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2-c2ccc(OC(F)(F)F)cc2)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c(OC(F)(F)F)cc(C)cc21)-c1c(C)cc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1ccccc21)-c1c(ccc2ccccc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1cccnc21)-c1c(ccc2cccnc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(C)cc21)-c1ncc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2cc(C)c(C)cc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1cc(OC(F)(F)F)c(OC(F)(F)F)cc1-3.[C-]#[N+]/C(C#N)=C1\c2cc(C)ccc2-c2cc3c(cc21)/C(=C(/C#N)[N+]#[C-])c1ccc2ccccc2c1-3.[C-]#[N+]/C(C#N)=C1\c2cc3c(nc2-c2c1ccc1ccccc21)-c1c(ccc2ccccc12)/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1\c2nc(C)cnc2-c2nc3c(nc21)/C(=C(/C#N)[N+]#[C-])c1nc(OC(F)(F)F)cnc1-3.
What is the InChIKey of (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
The InChIKey is BTDHIDLVRXLJPF-DXRVIIFXSA-N. The full InChI is InChI=1S/C35H14F6N4O2.C34H14N4S2.C34H14N4.C33H13N5.C32H12N6.C31H14N4.2C30H12F6N4O2.C26H9F3N6O.C22H5F3N10O/c1-17-4-10-21-23(12-17)30(27(15-42)44-2)25-14-26-31(28(16-43)45-3)24-13-20(47-35(39,40)41)9-11-22(24)33(26)29(32(21)25)18-5-7-19(8-6-18)46-34(36,37)38;1-37-29(17-35)33-25-13-19(31-5-3-11-39-31)7-9-21(25)23-15-24-22-10-8-20(32-6-4-12-40-32)14-26(22)34(30(18-36)38-2)28(24)16-27(23)33;1-37-29(17-35)33-23-13-11-19-7-3-5-9-21(19)31(23)25-15-26-28(16-27(25)33)34(30(18-36)38-2)24-14-12-20-8-4-6-10-22(20)32(24)26;1-36-26(16-34)28-22-13-11-18-7-3-5-9-20(18)30(22)32-24(28)15-25-29(27(17-35)37-2)23-14-12-19-8-4-6-10-21(19)31(23)33(25)38-32;1-35-25(15-33)27-19-9-7-17-5-3-11-37-31(17)29(19)23-14-24-22(13-21(23)27)28(26(16-34)36-2)20-10-8-18-6-4-12-38-32(18)30(20)24;1-17-8-10-20-22-13-25-26(14-24(22)31(23(20)12-17)28(16-33)35-3)30(27(15-32)34-2)21-11-9-18-6-4-5-7-19(18)29(21)25;1-13-5-15-16-7-17-18-9-25(41-29(31,32)33)26(42-30(34,35)36)10-22(18)28(24(12-38)40-4)21(17)8-20(16)27(23(11-37)39-3)19(15)6-14(13)2;1-13-5-20-26(22(11-37)39-3)18-10-17-16(9-19(18)28(20)24(6-13)42-30(34,35)36)25-14(2)7-15(41-29(31,32)33)8-21(25)27(17)23(12-38)40-4;1-12-4-18-22(20(8-30)32-2)14-6-15-17(7-16(14)24(18)34-10-12)25-19(23(15)21(9-31)33-3)5-13(11-35-25)36-26(27,28)29;1-8-6-30-18-14(32-8)12(9(4-26)28-2)16-20(18)35-21-17(34-16)13(10(5-27)29-3)15-19(21)31-7-11(33-15)36-22(23,24)25/h4-14H,1H3;3-16H;3-16H;3-15H;3-14H;4-14H,1H3;2*5-10H,1-2H3;4-7,10-11H,1H3;6-7H,1H3/b30-27+,31-28-;2*33-29-,34-30+;28-26-,29-27+;27-25-,28-26+;30-27-,31-28+;27-23+,28-24+;26-22-,27-23+;22-20-,23-21+;12-9+,13-10-.
What are the key properties of (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 5169.76 g/mol, XLogP of 76.72, 11 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-2-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-6,26-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5(10),6,8,11,15,19(28),20,22(27),23,25-tridecaen-14-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,3-dimethyl-7,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,6-dimethyl-4,8-bis(trifluoromethoxy)indeno[2,1-b]fluoren-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(18E)-18-[cyano(isocyano)methylidene]-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2E)-2-[(16E)-16-[cyano(isocyano)methylidene]-19-methyl-12-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-2,5,8,12,16,19-hexazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 157454042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).