(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)

C222H159F9N12O16S17 — CID 164948580

IUPAC(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1c2sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5cc6cc7ccccc7cc6cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5ccccc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4ccccc4C3=O)sc12.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)C1=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)sc4c3C1(C)C)C2(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])sc32)C(=O)c2ccccc21
InChIInChI=1S/C54H32O4S3.C42H22N6O2S3.C38H30N6O2S5.2C38H24O4S3.3C2H3F3.3C2H6/c1-53(2)41-23-33(21-39-46(55)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)47(39)56)59-50(41)43-44(53)52-45(54(43,3)4)51-42(61-52)24-34(60-51)22-40-48(57)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)49(40)58;1-41(2)23-15-27(47-34-29(24(17-43)45-5)19-11-7-9-13-21(19)36(34)49)52-38(23)31-32(41)40-33(42(31,3)4)39-26(51-40)16-28(53-39)48-35-30(25(18-44)46-6)20-12-8-10-14-22(20)37(35)50;1-7-9-45-22-12-27(43-19(15-39)16-40)50-33(22)24-11-21-32(47-24)29-30(37(21,3)4)36-31(38(29,5)6)35-26(49-36)14-25(48-35)34-23(46-10-8-2)13-28(51-34)44-20(17-41)18-42;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)30(39)32(23)41)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-20-10-6-8-12-22(20)31(40)33(24)42;1-37(2)25-15-17(13-23-30(39)19-9-5-6-10-20(19)31(23)40)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-32(41)21-11-7-8-12-22(21)33(24)42;3*1-2(3,4)5;3*1-2/h5-24H,1-4H3;7-16H,1-4H3;11-14H,7-10H2,1-6H3;2*5-16H,1-4H3;3*1H3;3*1-2H3/b;29-24+,30-25?,47-34?,48-35?;;23-13-,24-14-;;;;;;;
InChIKeyAFEJECXIQGRPTE-TUVUUROCSA-N
MW3966.90 g/mol
LogP62.97
Rot. Bonds18

About (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)

(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane) (PubChem CID 164948580) has the molecular formula C222H159F9N12O16S17 and a molecular weight of 3966.90 g/mol. Its IUPAC name is (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane).

Molecular Properties

Compound Name(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)
PubChem CID164948580
Molecular FormulaC222H159F9N12O16S17
Molecular Weight3966.90 g/mol
Exact Mass3962.71
IUPAC Name(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1c2sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5cc6cc7ccccc7cc6cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5ccccc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4ccccc4C3=O)sc12.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)C1=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)sc4c3C1(C)C)C2(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])sc32)C(=O)c2ccccc21
InChIInChI=1S/C54H32O4S3.C42H22N6O2S3.C38H30N6O2S5.2C38H24O4S3.3C2H3F3.3C2H6/c1-53(2)41-23-33(21-39-46(55)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)47(39)56)59-50(41)43-44(53)52-45(54(43,3)4)51-42(61-52)24-34(60-51)22-40-48(57)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)49(40)58;1-41(2)23-15-27(47-34-29(24(17-43)45-5)19-11-7-9-13-21(19)36(34)49)52-38(23)31-32(41)40-33(42(31,3)4)39-26(51-40)16-28(53-39)48-35-30(25(18-44)46-6)20-12-8-10-14-22(20)37(35)50;1-7-9-45-22-12-27(43-19(15-39)16-40)50-33(22)24-11-21-32(47-24)29-30(37(21,3)4)36-31(38(29,5)6)35-26(49-36)14-25(48-35)34-23(46-10-8-2)13-28(51-34)44-20(17-41)18-42;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)30(39)32(23)41)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-20-10-6-8-12-22(20)31(40)33(24)42;1-37(2)25-15-17(13-23-30(39)19-9-5-6-10-20(19)31(23)40)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-32(41)21-11-7-8-12-22(21)33(24)42;3*1-2(3,4)5;3*1-2/h5-24H,1-4H3;7-16H,1-4H3;11-14H,7-10H2,1-6H3;2*5-16H,1-4H3;3*1H3;3*1-2H3/b;29-24+,30-25?,47-34?,48-35?;;23-13-,24-14-;;;;;;;
InChIKeyAFEJECXIQGRPTE-TUVUUROCSA-N
XLogP62.97
TPSA458.34 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds18
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003966.90
LogP ≤ 562.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Analyze (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane) with MolForge

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What is the IUPAC name of (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)?
The IUPAC name of (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane) (CID 164948580) is (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane).
What is the SMILES notation for (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)?
The canonical SMILES for (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane) is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1c2sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5cc6cc7ccccc7cc6cc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)sc12.CC1(C)C2=C(c3sc(C=C4C(=O)c5ccccc5C4=O)cc31)C(C)(C)c1c2sc2cc(C=C3C(=O)c4ccccc4C3=O)sc12.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2c(s1)C1=C(c3sc4cc(-c5sc(N=C(C#N)C#N)cc5OCCC)sc4c3C1(C)C)C2(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)c3cc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])sc32)C(=O)c2ccccc21.
What is the InChIKey of (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)?
The InChIKey is AFEJECXIQGRPTE-TUVUUROCSA-N. The full InChI is InChI=1S/C54H32O4S3.C42H22N6O2S3.C38H30N6O2S5.2C38H24O4S3.3C2H3F3.3C2H6/c1-53(2)41-23-33(21-39-46(55)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)47(39)56)59-50(41)43-44(53)52-45(54(43,3)4)51-42(61-52)24-34(60-51)22-40-48(57)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)49(40)58;1-41(2)23-15-27(47-34-29(24(17-43)45-5)19-11-7-9-13-21(19)36(34)49)52-38(23)31-32(41)40-33(42(31,3)4)39-26(51-40)16-28(53-39)48-35-30(25(18-44)46-6)20-12-8-10-14-22(20)37(35)50;1-7-9-45-22-12-27(43-19(15-39)16-40)50-33(22)24-11-21-32(47-24)29-30(37(21,3)4)36-31(38(29,5)6)35-26(49-36)14-25(48-35)34-23(46-10-8-2)13-28(51-34)44-20(17-41)18-42;1-37(2)25-15-17(13-23-19-9-5-7-11-21(19)30(39)32(23)41)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-20-10-6-8-12-22(20)31(40)33(24)42;1-37(2)25-15-17(13-23-30(39)19-9-5-6-10-20(19)31(23)40)43-34(25)27-28(37)36-29(38(27,3)4)35-26(45-36)16-18(44-35)14-24-32(41)21-11-7-8-12-22(21)33(24)42;3*1-2(3,4)5;3*1-2/h5-24H,1-4H3;7-16H,1-4H3;11-14H,7-10H2,1-6H3;2*5-16H,1-4H3;3*1H3;3*1-2H3/b;29-24+,30-25?,47-34?,48-35?;;23-13-,24-14-;;;;;;;.
What are the key properties of (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane)?
(2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane) has a molecular weight of 3966.90 g/mol, XLogP of 62.97, 18 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[6-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[6-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,2-dione;ethane;tris(1,1,1-trifluoroethane) is sourced from PubChem (CID 164948580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).