N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)

C180H108F10N18O16S14 — CID 164993373

IUPACN-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc21.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)-c2sc(-c4sc(N=C(C#N)C#N)cc4OC)cc2C3(C)C)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])cc2C3(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc(N=C(C#N)[N+]#[C-])cc1C2(C)C
InChIInChI=1S/C35H16N6O2S2.C31H14F4O4S2.2C31H18O4S2.C27H16N6O2S4.C17H8N6S2.2C2H3F3.2C2H6/c1-35(2)21-13-25(40-29-27(23(15-36)38-3)17-9-5-7-11-19(17)31(29)42)44-33(21)34-22(35)14-26(45-34)41-30-28(24(16-37)39-4)18-10-6-8-12-20(18)32(30)43;1-31(2)19-9-13(7-17-15-3-11(32)5-21(34)23(15)27(38)25(17)36)40-29(19)30-20(31)10-14(41-30)8-18-16-4-12(33)6-22(35)24(16)28(39)26(18)37;1-31(2)23-13-15(11-21-17-7-3-5-9-19(17)25(32)27(21)34)36-29(23)30-24(31)14-16(37-30)12-22-18-8-4-6-10-20(18)26(33)28(22)35;1-31(2)23-13-15(11-21-25(32)17-7-3-4-8-18(17)26(21)33)36-29(23)30-24(31)14-16(37-30)12-22-27(34)19-9-5-6-10-20(19)28(22)35;1-27(2)14-7-18(24-16(34-5)9-20(38-24)32-13(11-28)12-29)36-22(14)23-15(27)8-19(37-23)25-17(35-6)10-21(39-25)33-26(30-3)31-4;1-17(2)9-5-13(22-11(7-18)20-3)24-15(9)16-10(17)6-14(25-16)23-12(8-19)21-4;2*1-2(3,4)5;2*1-2/h5-14H,1-2H3;3-10H,1-2H3;2*3-14H,1-2H3;7-10H,1-2,5-6H3;5-6H,1-2H3;2*1H3;2*1-2H3/b27-23+,28-24?,40-29?,41-30?;17-7-,18-8-;21-11-,22-12-;;;;;;;
InChIKeyHENKYPKREAHDJT-XMAABRBFSA-N
MW3417.87 g/mol
LogP48.20
Rot. Bonds16

About N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)

N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164993373) has the molecular formula C180H108F10N18O16S14 and a molecular weight of 3417.87 g/mol. Its IUPAC name is N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

Compound NameN-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
PubChem CID164993373
Molecular FormulaC180H108F10N18O16S14
Molecular Weight3417.87 g/mol
Exact Mass3414.41
IUPAC NameN-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc21.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)-c2sc(-c4sc(N=C(C#N)C#N)cc4OC)cc2C3(C)C)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])cc2C3(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc(N=C(C#N)[N+]#[C-])cc1C2(C)C
InChIInChI=1S/C35H16N6O2S2.C31H14F4O4S2.2C31H18O4S2.C27H16N6O2S4.C17H8N6S2.2C2H3F3.2C2H6/c1-35(2)21-13-25(40-29-27(23(15-36)38-3)17-9-5-7-11-19(17)31(29)42)44-33(21)34-22(35)14-26(45-34)41-30-28(24(16-37)39-4)18-10-6-8-12-20(18)32(30)43;1-31(2)19-9-13(7-17-15-3-11(32)5-21(34)23(15)27(38)25(17)36)40-29(19)30-20(31)10-14(41-30)8-18-16-4-12(33)6-22(35)24(16)28(39)26(18)37;1-31(2)23-13-15(11-21-17-7-3-5-9-19(17)25(32)27(21)34)36-29(23)30-24(31)14-16(37-30)12-22-18-8-4-6-10-20(18)26(33)28(22)35;1-31(2)23-13-15(11-21-25(32)17-7-3-4-8-18(17)26(21)33)36-29(23)30-24(31)14-16(37-30)12-22-27(34)19-9-5-6-10-20(19)28(22)35;1-27(2)14-7-18(24-16(34-5)9-20(38-24)32-13(11-28)12-29)36-22(14)23-15(27)8-19(37-23)25-17(35-6)10-21(39-25)33-26(30-3)31-4;1-17(2)9-5-13(22-11(7-18)20-3)24-15(9)16-10(17)6-14(25-16)23-12(8-19)21-4;2*1-2(3,4)5;2*1-2/h5-14H,1-2H3;3-10H,1-2H3;2*3-14H,1-2H3;7-10H,1-2,5-6H3;5-6H,1-2H3;2*1H3;2*1-2H3/b27-23+,28-24?,40-29?,41-30?;17-7-,18-8-;21-11-,22-12-;;;;;;;
InChIKeyHENKYPKREAHDJT-XMAABRBFSA-N
XLogP48.20
TPSA500.50 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds16
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003417.87
LogP ≤ 548.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Analyze N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) with MolForge

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Related Compounds

CID 164947506
CID 164947506
CID 164948526
CID 164948526
CID 164948580
CID 164948580
CID 164951359
CID 164951359
(2E)-2-[(2Z)-2-[[4-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[5-[11-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,14-trithiatetracyclo[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;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
CID 164952219
CID 164954905
CID 164954905
CID 164955294
CID 164955294
CID 164958241
CID 164958241
CID 164960803
CID 164960803
CID 164961635
CID 164961635
CID 164967788
CID 164967788
CID 164975149
CID 164975149

Frequently Asked Questions

What is the IUPAC name of N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164993373) is N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc21.CC1(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2-c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21.CC1(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.[C-]#[N+]C(=Nc1cc(OC)c(-c2cc3c(s2)-c2sc(-c4sc(N=C(C#N)C#N)cc4OC)cc2C3(C)C)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])cc2C3(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1sc(N=C(C#N)[N+]#[C-])cc1C2(C)C.
What is the InChIKey of N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
The InChIKey is HENKYPKREAHDJT-XMAABRBFSA-N. The full InChI is InChI=1S/C35H16N6O2S2.C31H14F4O4S2.2C31H18O4S2.C27H16N6O2S4.C17H8N6S2.2C2H3F3.2C2H6/c1-35(2)21-13-25(40-29-27(23(15-36)38-3)17-9-5-7-11-19(17)31(29)42)44-33(21)34-22(35)14-26(45-34)41-30-28(24(16-37)39-4)18-10-6-8-12-20(18)32(30)43;1-31(2)19-9-13(7-17-15-3-11(32)5-21(34)23(15)27(38)25(17)36)40-29(19)30-20(31)10-14(41-30)8-18-16-4-12(33)6-22(35)24(16)28(39)26(18)37;1-31(2)23-13-15(11-21-17-7-3-5-9-19(17)25(32)27(21)34)36-29(23)30-24(31)14-16(37-30)12-22-18-8-4-6-10-20(18)26(33)28(22)35;1-31(2)23-13-15(11-21-25(32)17-7-3-4-8-18(17)26(21)33)36-29(23)30-24(31)14-16(37-30)12-22-27(34)19-9-5-6-10-20(19)28(22)35;1-27(2)14-7-18(24-16(34-5)9-20(38-24)32-13(11-28)12-29)36-22(14)23-15(27)8-19(37-23)25-17(35-6)10-21(39-25)33-26(30-3)31-4;1-17(2)9-5-13(22-11(7-18)20-3)24-15(9)16-10(17)6-14(25-16)23-12(8-19)21-4;2*1-2(3,4)5;2*1-2/h5-14H,1-2H3;3-10H,1-2H3;2*3-14H,1-2H3;7-10H,1-2,5-6H3;5-6H,1-2H3;2*1H3;2*1-2H3/b27-23+,28-24?,40-29?,41-30?;17-7-,18-8-;21-11-,22-12-;;;;;;;.
What are the key properties of N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?
N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 3417.87 g/mol, XLogP of 48.20, 16 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-[[cyano(isocyano)methylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[10-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[5-[10-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164993373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).