(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)

C169H113F13N24O21S10 — CID 164960467

About (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)

(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164960467) has the molecular formula C169H113F13N24O21S10 and a molecular weight of 3383.55 g/mol. Its IUPAC name is (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
• PubChem CID: 164960467
• Molecular Formula: C169H113F13N24O21S10
• Molecular Weight: 3383.55 g/mol
• Exact Mass: 3380.55
• IUPAC Name: (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2nc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)nc21.CC1(C)Oc2nc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2-c2sc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)nc21.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)nc1OC2(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)c5cc(F)c(F)cc5/C4=C(/C#N)[N+]#[C-])nc2C(C)(C)O3)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])nc2C(C)(C)O3)C(=O)c2ccccc21
• InChI: InChI=1S/C35H38N4O5S2.C33H10F4N8O3S2.C33H14N8O3S2.C31H17F3N2O5S2.C29H16N2O5S2.2C2H3F3.2C2H6/c1-35(2)31-29(45-33(38-31)36-23-25(40)19-11-15-7-3-4-8-16(15)12-20(19)26(23)41)30-32(44-35)39-34(46-30)37-24-27(42)21-13-17-9-5-6-10-18(17)14-22(21)28(24)43;1-33(2)29-27(49-31(44-29)42-23-21(19(9-38)40-3)11-5-15(34)17(36)7-13(11)25(23)46)28-30(48-33)45-32(50-28)43-24-22(20(10-39)41-4)12-6-16(35)18(37)8-14(12)26(24)47;1-33(2)29-27(45-31(40-29)38-23-21(19(13-34)36-3)15-9-5-7-11-17(15)25(23)42)28-30(44-33)41-32(46-28)39-24-22(20(14-35)37-4)16-10-6-8-12-18(16)26(24)43;1-12-4-6-14-16(8-12)22(37)24(39)18(14)10-20-35-28-26(42-20)27-29(41-30(28,2)3)36-21(43-27)11-19-15-7-5-13(31(32,33)34)9-17(15)23(38)25(19)40;1-29(2)27-25(37-19(30-27)11-17-21(32)13-7-3-4-8-14(13)22(17)33)26-28(36-29)31-20(38-26)12-18-23(34)15-9-5-6-10-16(15)24(18)35;2*1-2(3,4)5;2*1-2/h15-22H,3-14H2,1-2H3;5-8H,1-2H3;5-12H,1-2H3;4-11H,1-3H3;3-12H,1-2H3;2*1H3;2*1-2H3/b;21-19+,22-20?,42-23?,43-24?;21-19+,22-20?,38-23?,39-24?;18-10-,19-11-
• InChIKey: NWKYDPYZRMRBAT-CVDMXSPBSA-N
• XLogP: 39.69
• TPSA: 634.93 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 10
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3383.55
LogP ≤ 5	39.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

The IUPAC name of (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164960467) is (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane).

What is the SMILES notation for (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

The canonical SMILES for (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2nc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc(C=C3C(=O)c4ccccc4C3=O)nc21.CC1(C)Oc2nc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)sc2-c2sc(N=C3C(=O)C4CC5CCCCC5CC4C3=O)nc21.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)nc1OC2(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)c5cc(F)c(F)cc5/C4=C(/C#N)[N+]#[C-])nc2C(C)(C)O3)C(=O)c2cc(F)c(F)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2sc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])nc2C(C)(C)O3)C(=O)c2ccccc21.

What is the InChIKey of (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

The InChIKey is NWKYDPYZRMRBAT-CVDMXSPBSA-N. The full InChI is InChI=1S/C35H38N4O5S2.C33H10F4N8O3S2.C33H14N8O3S2.C31H17F3N2O5S2.C29H16N2O5S2.2C2H3F3.2C2H6/c1-35(2)31-29(45-33(38-31)36-23-25(40)19-11-15-7-3-4-8-16(15)12-20(19)26(23)41)30-32(44-35)39-34(46-30)37-24-27(42)21-13-17-9-5-6-10-18(17)14-22(21)28(24)43;1-33(2)29-27(49-31(44-29)42-23-21(19(9-38)40-3)11-5-15(34)17(36)7-13(11)25(23)46)28-30(48-33)45-32(50-28)43-24-22(20(10-39)41-4)12-6-16(35)18(37)8-14(12)26(24)47;1-33(2)29-27(45-31(40-29)38-23-21(19(13-34)36-3)15-9-5-7-11-17(15)25(23)42)28-30(44-33)41-32(46-28)39-24-22(20(14-35)37-4)16-10-6-8-12-18(16)26(24)43;1-12-4-6-14-16(8-12)22(37)24(39)18(14)10-20-35-28-26(42-20)27-29(41-30(28,2)3)36-21(43-27)11-19-15-7-5-13(31(32,33)34)9-17(15)23(38)25(19)40;1-29(2)27-25(37-19(30-27)11-17-21(32)13-7-3-4-8-14(13)22(17)33)26-28(36-29)31-20(38-26)12-18-23(34)15-9-5-6-10-16(15)24(18)35;2*1-2(3,4)5;2*1-2/h15-22H,3-14H2,1-2H3;5-8H,1-2H3;5-12H,1-2H3;4-11H,1-3H3;3-12H,1-2H3;2*1H3;2*1-2H3/b;21-19+,22-20?,42-23?,43-24?;21-19+,22-20?,38-23?,39-24?;18-10-,19-11-;;;;;.

What are the key properties of (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 3383.55 g/mol, XLogP of 39.69, 10 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[4-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6-methylindene-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164960467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).