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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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)

C160H118F6N28O18S12 — CID 165086806

About 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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)

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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 165086806) has the molecular formula C160H118F6N28O18S12 and a molecular weight of 3219.67 g/mol. Its IUPAC name is 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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: 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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: 165086806
• Molecular Formula: C160H118F6N28O18S12
• Molecular Weight: 3219.67 g/mol
• Exact Mass: 3216.57
• IUPAC Name: 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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(C=C3C(=O)c4ccccc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4ccccc4C2=O)nc1OC3(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)nc2OC4(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1.[C-]#[N+]C([N+]#[C-])=C1SC(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2OC4(C)C)C(=O)N1CC
• InChI: InChI=1S/C42H22N8O4S2.C38H30N8O4S4.C38H24N2O6S2.C34H24N10O4S4.2C2H3F3.2C2H6/c1-41(2)26-15-25-27(14-24(26)35-37(53-41)49-39(55-35)47-31-29(19(16-43)17-44)20-10-6-8-12-22(20)33(31)51)42(3,4)54-38-36(25)56-40(50-38)48-32-30(28(18-45)46-5)21-11-7-9-13-23(21)34(32)52;1-8-10-47-24-14-27(43-19(16-39)17-40)51-31(24)35-45-33-29(53-35)20-12-23-21(13-22(20)37(3,4)49-33)30-34(50-38(23,5)6)46-36(54-30)32-25(48-11-9-2)15-28(52-32)44-26(18-41)42-7;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;1-9-43-27(45)25(51-29(43)15(13-35)14-36)41-31-39-23-20(49-31)16-11-19-17(12-18(16)33(3,4)47-23)21-24(48-34(19,5)6)40-32(50-21)42-26-28(46)44(10-2)30(52-26)22(37-7)38-8;2*1-2(3,4)5;2*1-2/h6-15H,1-4H3;12-15H,8-11H2,1-6H3;5-16H,1-4H3;11-12H,9-10H2,1-6H3;2*1H3;2*1-2H3
• InChIKey: WAQUJBXRACPWNO-UHFFFAOYSA-N
• XLogP: 40.86
• TPSA: 620.38 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 18
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3219.67
LogP ≤ 5	40.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

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': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 165086806) is 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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(C=C3C(=O)c4ccccc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4ccccc4C2=O)nc1OC3(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)nc2OC4(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1.[C-]#[N+]C([N+]#[C-])=C1SC(=Nc2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)nc2OC4(C)C)C(=O)N1CC.

What is the InChIKey of 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 WAQUJBXRACPWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N8O4S2.C38H30N8O4S4.C38H24N2O6S2.C34H24N10O4S4.2C2H3F3.2C2H6/c1-41(2)26-15-25-27(14-24(26)35-37(53-41)49-39(55-35)47-31-29(19(16-43)17-44)20-10-6-8-12-22(20)33(31)51)42(3,4)54-38-36(25)56-40(50-38)48-32-30(28(18-45)46-5)21-11-7-9-13-23(21)34(32)52;1-8-10-47-24-14-27(43-19(16-39)17-40)51-31(24)35-45-33-29(53-35)20-12-23-21(13-22(20)37(3,4)49-33)30-34(50-38(23,5)6)46-36(54-30)32-25(48-11-9-2)15-28(52-32)44-26(18-41)42-7;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;1-9-43-27(45)25(51-29(43)15(13-35)14-36)41-31-39-23-20(49-31)16-11-19-17(12-18(16)33(3,4)47-23)21-24(48-34(19,5)6)40-32(50-21)42-26-28(46)44(10-2)30(52-26)22(37-7)38-8;2*1-2(3,4)5;2*1-2/h6-15H,1-4H3;12-15H,8-11H2,1-6H3;5-16H,1-4H3;11-12H,9-10H2,1-6H3;2*1H3;2*1-2H3.

What are the key properties of 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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)?

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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 3219.67 g/mol, XLogP of 40.86, 18 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 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]propanedinitrile;N-[5-[16-[5-(dicyanomethylideneamino)-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-1,3(11),4(8),6,12,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[5-[[16-[[2-(diisocyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-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-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile;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 165086806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).