2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane

C131H90F3N13O10S6 — CID 164996391

About 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane

2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane (PubChem CID 164996391) has the molecular formula C131H90F3N13O10S6 and a molecular weight of 2255.64 g/mol. Its IUPAC name is 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane
• PubChem CID: 164996391
• Molecular Formula: C131H90F3N13O10S6
• Molecular Weight: 2255.64 g/mol
• Exact Mass: 2253.52
• IUPAC Name: 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane
• SMILES: CC.CC.CC(F)(F)F.CN.Cn1c2c(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)=CC1C=c3c(c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n3C)=CC1C=2.Cn1c2c(c3sc(C=C4C(=O)c5ccccc5C4=O)cc31)=CC1C=c3c(c4sc(C=C5C(=O)c6ccccc6C5=O)cc4n3C)=CC1C=2.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2c(n3C)=CC3C=c4c(n(C)c5cc(N=C6C(=O)c7ccccc7/C6=C(/C#N)[N+]#[C-])sc45)=CC3C=2)C(=O)c2ccccc21
• InChI: InChI=1S/C44H22N8O2S2.2C40H24N2O4S2.C2H3F3.2C2H6.CH5N/c1-47-29(19-45)37-23-9-5-7-11-25(23)41(53)39(37)49-35-17-33-43(55-35)27-13-21-16-32-28(14-22(21)15-31(27)51(33)3)44-34(52(32)4)18-36(56-44)50-40-38(30(20-46)48-2)24-10-6-8-12-26(24)42(40)54;1-41-31-13-19-12-30-32(42(2)34-18-22(48-40(30)34)16-28-24-8-4-6-10-26(24)36(44)38(28)46)14-20(19)11-29(31)39-33(41)17-21(47-39)15-27-23-7-3-5-9-25(23)35(43)37(27)45;1-41-31-13-19-12-28-32(42(2)34-18-22(48-40(28)34)16-30-37(45)25-9-5-6-10-26(25)38(30)46)14-20(19)11-27(31)39-33(41)17-21(47-39)15-29-35(43)23-7-3-4-8-24(23)36(29)44;1-2(3,4)5;3*1-2/h5-18,21-22H,3-4H3;2*3-20H,1-2H3;1H3;2*1-2H3;2H2,1H3/b37-29+,38-30?,49-39?,50-40?;27-15-,28-16-
• InChIKey: HPRBEOXCMAHKLN-SPEKEZNFSA-N
• XLogP: 18.60
• TPSA: 307.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 6
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.64
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

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 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane?

The IUPAC name of 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane (CID 164996391) is 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane.

What is the SMILES notation for 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane?

The canonical SMILES for 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane is CC.CC.CC(F)(F)F.CN.Cn1c2c(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)=CC1C=c3c(c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n3C)=CC1C=2.Cn1c2c(c3sc(C=C4C(=O)c5ccccc5C4=O)cc31)=CC1C=c3c(c4sc(C=C5C(=O)c6ccccc6C5=O)cc4n3C)=CC1C=2.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2c(n3C)=CC3C=c4c(n(C)c5cc(N=C6C(=O)c7ccccc7/C6=C(/C#N)[N+]#[C-])sc45)=CC3C=2)C(=O)c2ccccc21.

What is the InChIKey of 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane?

The InChIKey is HPRBEOXCMAHKLN-SPEKEZNFSA-N. The full InChI is InChI=1S/C44H22N8O2S2.2C40H24N2O4S2.C2H3F3.2C2H6.CH5N/c1-47-29(19-45)37-23-9-5-7-11-25(23)41(53)39(37)49-35-17-33-43(55-35)27-13-21-16-32-28(14-22(21)15-31(27)51(33)3)44-34(52(32)4)18-36(56-44)50-40-38(30(20-46)48-2)24-10-6-8-12-26(24)42(40)54;1-41-31-13-19-12-30-32(42(2)34-18-22(48-40(30)34)16-28-24-8-4-6-10-26(24)36(44)38(28)46)14-20(19)11-29(31)39-33(41)17-21(47-39)15-27-23-7-3-5-9-25(23)35(43)37(27)45;1-41-31-13-19-12-28-32(42(2)34-18-22(48-40(28)34)16-30-37(45)25-9-5-6-10-26(25)38(30)46)14-20(19)11-27(31)39-33(41)17-21(47-39)15-29-35(43)23-7-3-4-8-24(23)36(29)44;1-2(3,4)5;3*1-2/h5-18,21-22H,3-4H3;2*3-20H,1-2H3;1H3;2*1-2H3;2H2,1H3/b37-29+,38-30?,49-39?,50-40?;27-15-,28-16-;;;;;.

What are the key properties of 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane?

2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane has a molecular weight of 2255.64 g/mol, XLogP of 18.60, 6 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane is sourced from PubChem (CID 164996391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).