2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

C260H142F14N18O28S25 — CID 165093735

About 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 165093735) has the molecular formula C260H142F14N18O28S25 and a molecular weight of 5033.74 g/mol. Its IUPAC name is 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• PubChem CID: 165093735
• Molecular Formula: C260H142F14N18O28S25
• Molecular Weight: 5033.74 g/mol
• Exact Mass: 5028.30
• IUPAC Name: 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC(F)(F)F.CC(F)(F)F.Cc1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c(C)c2c1sc1cc(C=C3C(=O)c4ccccc4C3=O)sc12.Cc1c2nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2c(C)c2c1sc1nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc12.Cc1c2nc(C=C3C(=O)c4ccccc4C3=O)sc2c(C)c2c1sc1nc(C=C3C(=O)c4ccccc4C3=O)sc12.Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c(sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(C)c43)c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c(sc4c5sc(C=C6C(=O)c7ccccc7C6=O)cc5n(C)c43)c21.Cn1c2cc(N=C3C(=O)C4CCCCC4C3=O)sc2c2sc3c(sc4c5sc(N=C6C(=O)C7CCCCC7C6=O)cc5n(C)c43)c21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)c1sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6n(C)c54)c1n3C)C2=O
• InChI: InChI=1S/C40H16F4N2O4S3.C40H14N6O4S4.C36H14F4N2O4S4.C36H18N2O4S4.C34H28N4O4S4.C34H18O4S3.C32H16N2O4S3.2C2H3F3.2C2H6/c1-13-31-37(53-40-39(31)52-30(46-40)12-24-35(49)21-5-17-9-27(43)28(44)10-18(17)6-22(21)36(24)50)14(2)32-38(13)51-29(45-32)11-23-33(47)19-3-15-7-25(41)26(42)8-16(15)4-20(19)34(23)48;1-43-25-11-21-22(12-26(25)44-2)34(50)24(33(21)49)8-18-10-28-36(52-18)38-30(46(28)4)40-39(54-38)29-37(53-40)35-27(45(29)3)9-17(51-35)7-23-31(47)19-5-15(13-41)16(14-42)6-20(19)32(23)48;1-41-23-5-11(3-17-27(43)13-7-19(37)20(38)8-14(13)28(17)44)47-31(23)33-25(41)35-36(49-33)26-34(50-35)32-24(42(26)2)6-12(48-32)4-18-29(45)15-9-21(39)22(40)10-16(15)30(18)46;1-37-23-13-15(11-21-27(39)17-7-3-4-8-18(17)28(21)40)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-29(41)19-9-5-6-10-20(19)30(22)42;1-37-17-11-19(35-21-25(39)13-7-3-4-8-14(13)26(21)40)43-29(17)31-23(37)33-34(45-31)24-32(46-33)30-18(38(24)2)12-20(44-30)36-22-27(41)15-9-5-6-10-16(15)28(22)42;1-15-23-11-17(12-24-28(35)19-7-3-4-8-20(19)29(24)36)39-32(23)16(2)27-33(15)41-26-14-18(40-34(26)27)13-25-30(37)21-9-5-6-10-22(21)31(25)38;1-13-23-29(41-32-31(23)40-22(34-32)12-20-27(37)17-9-5-6-10-18(17)28(20)38)14(2)24-30(13)39-21(33-24)11-19-25(35)15-7-3-4-8-16(15)26(19)36;2*1-2(3,4)5;2*1-2/h3-12H,1-2H3;5-12H,3-4H3;3-10H,1-2H3;3-14H,1-2H3;11-16H,3-10H2,1-2H3;3-14H,1-2H3;3-12H,1-2H3;2*1H3;2*1-2H3
• InChIKey: CQHNZUZHTORIHT-UHFFFAOYSA-N
• XLogP: 69.99
• TPSA: 649.98 Ų
• H-Bond Acceptors: 69
• Rotatable Bonds: 14
• Heavy Atoms: 345
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5033.74
LogP ≤ 5	69.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	69

Frequently Asked Questions

What is the IUPAC name of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The IUPAC name of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 165093735) is 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

What is the SMILES notation for 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The canonical SMILES for 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.Cc1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c(C)c2c1sc1cc(C=C3C(=O)c4ccccc4C3=O)sc12.Cc1c2nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2c(C)c2c1sc1nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc12.Cc1c2nc(C=C3C(=O)c4ccccc4C3=O)sc2c(C)c2c1sc1nc(C=C3C(=O)c4ccccc4C3=O)sc12.Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c(sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(C)c43)c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c(sc4c5sc(C=C6C(=O)c7ccccc7C6=O)cc5n(C)c43)c21.Cn1c2cc(N=C3C(=O)C4CCCCC4C3=O)sc2c2sc3c(sc4c5sc(N=C6C(=O)C7CCCCC7C6=O)cc5n(C)c43)c21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)c1sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6n(C)c54)c1n3C)C2=O.

What is the InChIKey of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The InChIKey is CQHNZUZHTORIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16F4N2O4S3.C40H14N6O4S4.C36H14F4N2O4S4.C36H18N2O4S4.C34H28N4O4S4.C34H18O4S3.C32H16N2O4S3.2C2H3F3.2C2H6/c1-13-31-37(53-40-39(31)52-30(46-40)12-24-35(49)21-5-17-9-27(43)28(44)10-18(17)6-22(21)36(24)50)14(2)32-38(13)51-29(45-32)11-23-33(47)19-3-15-7-25(41)26(42)8-16(15)4-20(19)34(23)48;1-43-25-11-21-22(12-26(25)44-2)34(50)24(33(21)49)8-18-10-28-36(52-18)38-30(46(28)4)40-39(54-38)29-37(53-40)35-27(45(29)3)9-17(51-35)7-23-31(47)19-5-15(13-41)16(14-42)6-20(19)32(23)48;1-41-23-5-11(3-17-27(43)13-7-19(37)20(38)8-14(13)28(17)44)47-31(23)33-25(41)35-36(49-33)26-34(50-35)32-24(42(26)2)6-12(48-32)4-18-29(45)15-9-21(39)22(40)10-16(15)30(18)46;1-37-23-13-15(11-21-27(39)17-7-3-4-8-18(17)28(21)40)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-29(41)19-9-5-6-10-20(19)30(22)42;1-37-17-11-19(35-21-25(39)13-7-3-4-8-14(13)26(21)40)43-29(17)31-23(37)33-34(45-31)24-32(46-33)30-18(38(24)2)12-20(44-30)36-22-27(41)15-9-5-6-10-16(15)28(22)42;1-15-23-11-17(12-24-28(35)19-7-3-4-8-20(19)29(24)36)39-32(23)16(2)27-33(15)41-26-14-18(40-34(26)27)13-25-30(37)21-9-5-6-10-22(21)31(25)38;1-13-23-29(41-32-31(23)40-22(34-32)12-20-27(37)17-9-5-6-10-18(17)28(20)38)14(2)24-30(13)39-21(33-24)11-19-25(35)15-7-3-4-8-16(15)26(19)36;2*1-2(3,4)5;2*1-2/h3-12H,1-2H3;5-12H,3-4H3;3-10H,1-2H3;3-14H,1-2H3;11-16H,3-10H2,1-2H3;3-14H,1-2H3;3-12H,1-2H3;2*1H3;2*1-2H3.

What are the key properties of 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 5033.74 g/mol, XLogP of 69.99, 14 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[16-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[16-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithia-4,13-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),4,8,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;2-[[12-[(1,3-dioxoinden-2-ylidene)methyl]-2,8-dimethyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 165093735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).