(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

C192H134F6N34O20S16 — CID 164958612

About (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164958612) has the molecular formula C192H134F6N34O20S16 and a molecular weight of 3864.46 g/mol. Its IUPAC name is (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• PubChem CID: 164958612
• Molecular Formula: C192H134F6N34O20S16
• Molecular Weight: 3864.46 g/mol
• Exact Mass: 3860.59
• IUPAC Name: (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2nc(-c3ccc(N=C(C#N)C#N)s3)sc2-c2cc3c(cc21)-c1sc(-c2ccc(N=C(C#N)C#N)s2)nc1OC3(C)C.CC1(C)Oc2nc(C=C3C(=O)c4ccccc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4ccccc4C2=O)nc1OC3(C)C.[C-]#[N+]C(=Nc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])nc2OC4(C)C)C(=O)c2ccccc21
• InChI: InChI=1S/C42H22N8O4S2.C38H30N8O4S4.C38H24N2O6S2.C34H22N8O4S4.C32H18N8O2S4.2C2H3F3.2C2H6/c1-41(2)25-15-24-26(16-23(25)35-37(53-41)49-39(55-35)47-31-29(27(17-43)45-5)19-11-7-9-13-21(19)33(31)51)42(3,4)54-38-36(24)56-40(50-38)48-32-30(28(18-44)46-6)20-12-8-10-14-22(20)34(32)52;1-9-11-47-24-15-26(43-19(17-39)18-40)51-30(24)34-45-32-28(53-34)20-13-23-21(14-22(20)37(3,4)49-32)29-33(50-38(23,5)6)46-35(54-29)31-25(48-12-10-2)16-27(52-31)44-36(41-7)42-8;1-37(2)25-13-22-26(14-21(25)33-35(45-37)39-27(47-33)15-23-29(41)17-9-5-6-10-18(17)30(23)42)38(3,4)46-36-34(22)48-28(40-36)16-24-31(43)19-11-7-8-12-20(19)32(24)44;1-33(2)18-10-17-19(9-16(18)24-28(45-33)41-30(49-24)26-20(43-7)11-22(47-26)39-15(13-35)14-36)34(3,4)46-29-25(17)50-31(42-29)27-21(44-8)12-23(48-27)40-32(37-5)38-6;1-31(2)19-9-18-20(10-17(19)25-27(41-31)39-29(45-25)21-5-7-23(43-21)37-15(11-33)12-34)32(3,4)42-28-26(18)46-30(40-28)22-6-8-24(44-22)38-16(13-35)14-36;2*1-2(3,4)5;2*1-2/h7-16H,1-4H3;13-16H,9-12H2,1-6H3;5-16H,1-4H3;9-12H,1-4,7-8H3;5-10H,1-4H3;2*1H3;2*1-2H3/b29-27+,30-28?,47-31?,48-32?
• InChIKey: BNCZZGQUCVWZCQ-ZVPNRDABSA-N
• XLogP: 52.40
• TPSA: 723.48 Ų
• H-Bond Acceptors: 64
• Rotatable Bonds: 24
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3864.46
LogP ≤ 5	52.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The IUPAC name of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164958612) is (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

What is the SMILES notation for (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The canonical SMILES for (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2nc(-c3ccc(N=C(C#N)C#N)s3)sc2-c2cc3c(cc21)-c1sc(-c2ccc(N=C(C#N)C#N)s2)nc1OC3(C)C.CC1(C)Oc2nc(C=C3C(=O)c4ccccc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4ccccc4C2=O)nc1OC3(C)C.[C-]#[N+]C(=Nc1cc(OC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1)[N+]#[C-].[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])nc2OC4(C)C)C(=O)c2ccccc21.

What is the InChIKey of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The InChIKey is BNCZZGQUCVWZCQ-ZVPNRDABSA-N. The full InChI is InChI=1S/C42H22N8O4S2.C38H30N8O4S4.C38H24N2O6S2.C34H22N8O4S4.C32H18N8O2S4.2C2H3F3.2C2H6/c1-41(2)25-15-24-26(16-23(25)35-37(53-41)49-39(55-35)47-31-29(27(17-43)45-5)19-11-7-9-13-21(19)33(31)51)42(3,4)54-38-36(24)56-40(50-38)48-32-30(28(18-44)46-6)20-12-8-10-14-22(20)34(32)52;1-9-11-47-24-15-26(43-19(17-39)18-40)51-30(24)34-45-32-28(53-34)20-13-23-21(14-22(20)37(3,4)49-32)29-33(50-38(23,5)6)46-35(54-29)31-25(48-12-10-2)16-27(52-31)44-36(41-7)42-8;1-37(2)25-13-22-26(14-21(25)33-35(45-37)39-27(47-33)15-23-29(41)17-9-5-6-10-18(17)30(23)42)38(3,4)46-36-34(22)48-28(40-36)16-24-31(43)19-11-7-8-12-20(19)32(24)44;1-33(2)18-10-17-19(9-16(18)24-28(45-33)41-30(49-24)26-20(43-7)11-22(47-26)39-15(13-35)14-36)34(3,4)46-29-25(17)50-31(42-29)27-21(44-8)12-23(48-27)40-32(37-5)38-6;1-31(2)19-9-18-20(10-17(19)25-27(41-31)39-29(45-25)21-5-7-23(43-21)37-15(11-33)12-34)32(3,4)42-28-26(18)46-30(40-28)22-6-8-24(44-22)38-16(13-35)14-36;2*1-2(3,4)5;2*1-2/h7-16H,1-4H3;13-16H,9-12H2,1-6H3;5-16H,1-4H3;9-12H,1-4,7-8H3;5-10H,1-4H3;2*1H3;2*1-2H3/b29-27+,30-28?,47-31?,48-32?;;;;;;;;.

What are the key properties of (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 3864.46 g/mol, XLogP of 52.40, 24 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[16-[5-(dicyanomethylideneamino)thiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).