2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C160H86Cl3F3N16O10S10 — CID 164974328

About 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 164974328) has the molecular formula C160H86Cl3F3N16O10S10 and a molecular weight of 2876.57 g/mol. Its IUPAC name is 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 164974328
• Molecular Formula: C160H86Cl3F3N16O10S10
• Molecular Weight: 2876.57 g/mol
• Exact Mass: 2872.29
• IUPAC Name: 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5\C4=C(\C#N)[N+]#[C-])cc2C32CCCCC2)C(=O)c2cc(Cl)c(C)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5cc(F)c(F)cc5\C4=C(\C#N)[N+]#[C-])cc2C32CCCCC2)C(=O)c2cc(F)c(C)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])cc2C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(C=C4/C(=C(\C#N)[N+]#[C-])c5ccccc5S4(=O)=O)cc2C32CCCCC2)S(=O)(=O)c2ccccc21
• InChI: InChI=1S/C41H21Cl3N4O2S2.C41H21F3N4O2S2.C40H22N4O2S2.C38H22N4O4S4/c2*1-19-9-22-24(15-30(19)42)37(49)26(35(22)33(17-45)47-2)10-20-12-28-39(51-20)40-29(41(28)7-5-4-6-8-41)13-21(52-40)11-27-36(34(18-46)48-3)23-14-31(43)32(44)16-25(23)38(27)50;1-43-32(20-41)34-24-10-4-6-12-26(24)36(45)28(34)16-22-18-30-38(47-22)39-31(40(30)14-8-3-9-15-40)19-23(48-39)17-29-35(33(21-42)44-2)25-11-5-7-13-27(25)37(29)46;1-41-28(20-39)34-24-10-4-6-12-30(24)49(43,44)32(34)18-22-16-26-36(47-22)37-27(38(26)14-8-3-9-15-38)17-23(48-37)19-33-35(29(21-40)42-2)25-11-5-7-13-31(25)50(33,45)46/h2*9-16H,4-8H2,1H3;4-7,10-13,16-19H,3,8-9,14-15H2;4-7,10-13,16-19H,3,8-9,14-15H2/b2*26-10-,27-11-,35-33?,36-34+;28-16-,29-17-,34-32+,35-33?;32-18-,33-19?,34-28?,35-29+
• InChIKey: DOHVTBJNECWGRC-JQFAGUIDSA-N
• XLogP: 41.72
• TPSA: 395.90 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2876.57
LogP ≤ 5	41.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 164974328) is 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5\C4=C(\C#N)[N+]#[C-])cc2C32CCCCC2)C(=O)c2cc(Cl)c(C)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5cc(F)c(F)cc5\C4=C(\C#N)[N+]#[C-])cc2C32CCCCC2)C(=O)c2cc(F)c(C)cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(/C=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])cc2C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc(C=C4/C(=C(\C#N)[N+]#[C-])c5ccccc5S4(=O)=O)cc2C32CCCCC2)S(=O)(=O)c2ccccc21.

What is the InChIKey of 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is DOHVTBJNECWGRC-JQFAGUIDSA-N. The full InChI is InChI=1S/C41H21Cl3N4O2S2.C41H21F3N4O2S2.C40H22N4O2S2.C38H22N4O4S4/c2*1-19-9-22-24(15-30(19)42)37(49)26(35(22)33(17-45)47-2)10-20-12-28-39(51-20)40-29(41(28)7-5-4-6-8-41)13-21(52-40)11-27-36(34(18-46)48-3)23-14-31(43)32(44)16-25(23)38(27)50;1-43-32(20-41)34-24-10-4-6-12-26(24)36(45)28(34)16-22-18-30-38(47-22)39-31(40(30)14-8-3-9-15-40)19-23(48-39)17-29-35(33(21-42)44-2)25-11-5-7-13-27(25)37(29)46;1-41-28(20-39)34-24-10-4-6-12-30(24)49(43,44)32(34)18-22-16-26-36(47-22)37-27(38(26)14-8-3-9-15-38)17-23(48-37)19-33-35(29(21-40)42-2)25-11-5-7-13-31(25)50(33,45)46/h2*9-16H,4-8H2,1H3;4-7,10-13,16-19H,3,8-9,14-15H2;4-7,10-13,16-19H,3,8-9,14-15H2/b2*26-10-,27-11-,35-33?,36-34+;28-16-,29-17-,34-32+,35-33?;32-18-,33-19?,34-28?,35-29+.

What are the key properties of 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2876.57 g/mol, XLogP of 41.72, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164974328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).