(3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile

C108H30F6N26O — CID 158200858

About (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile

(3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile (PubChem CID 158200858) has the molecular formula C108H30F6N26O and a molecular weight of 1821.60 g/mol. Its IUPAC name is (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile
• PubChem CID: 158200858
• Molecular Formula: C108H30F6N26O
• Molecular Weight: 1821.60 g/mol
• Exact Mass: 1820.30
• IUPAC Name: (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile
• SMILES: [C-]#[N+]/C(=C1/C(C(F)(F)F)=C(C#N)c2cc3c(cc21)C(C#N)=C(C)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1)c1cc(C#N)cc(C#N)c1.[C-]#[N+]/C(=C1/C(OC(F)(F)F)=C(C#N)c2cc3c(cc21)C(C#N)=C(C)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1)c1cc(C#N)cc(C#N)c1.[C-]#[N+]C1=C(C#N)c2cc3c(cc2/C1=C(\C#N)c1cc(C#N)cc(C#N)c1)C(C#N)=C(C#N)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1
• InChI: InChI=1S/C36H11F3N8O.C36H11F3N8.C36H8N10/c1-18-29(15-44)25-9-28-26(10-27(25)32(18)30(16-45)23-5-19(11-40)3-20(6-23)12-41)31(17-46)35(48-36(37,38)39)33(28)34(47-2)24-7-21(13-42)4-22(8-24)14-43;1-18-29(15-44)25-9-28-26(10-27(25)32(18)30(16-45)23-5-19(11-40)3-20(6-23)12-41)31(17-46)34(36(37,38)39)33(28)35(47-2)24-7-21(13-42)4-22(8-24)14-43;1-45-35(24-7-21(13-39)4-22(8-24)14-40)34-27-10-26-28(9-25(27)30(16-42)31(34)17-43)33(36(46-2)32(26)18-44)29(15-41)23-5-19(11-37)3-20(6-23)12-38/h3-10H,1H3;3-10H,1H3;3-10H/b32-30+,34-33+;32-30+,35-33+;33-29-,35-34+
• InChIKey: GAXLHDKHSFKTMZ-KYJDQRLTSA-N
• XLogP: 21.43
• TPSA: 550.05 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.60
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile?

The IUPAC name of (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile (CID 158200858) is (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile.

What is the SMILES notation for (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile?

The canonical SMILES for (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile is [C-]#[N+]/C(=C1/C(C(F)(F)F)=C(C#N)c2cc3c(cc21)C(C#N)=C(C)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1)c1cc(C#N)cc(C#N)c1.[C-]#[N+]/C(=C1/C(OC(F)(F)F)=C(C#N)c2cc3c(cc21)C(C#N)=C(C)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1)c1cc(C#N)cc(C#N)c1.[C-]#[N+]C1=C(C#N)c2cc3c(cc2/C1=C(\C#N)c1cc(C#N)cc(C#N)c1)C(C#N)=C(C#N)/C3=C(/[N+]#[C-])c1cc(C#N)cc(C#N)c1.

What is the InChIKey of (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile?

The InChIKey is GAXLHDKHSFKTMZ-KYJDQRLTSA-N. The full InChI is InChI=1S/C36H11F3N8O.C36H11F3N8.C36H8N10/c1-18-29(15-44)25-9-28-26(10-27(25)32(18)30(16-45)23-5-19(11-40)3-20(6-23)12-41)31(17-46)35(48-36(37,38)39)33(28)34(47-2)24-7-21(13-42)4-22(8-24)14-43;1-18-29(15-44)25-9-28-26(10-27(25)32(18)30(16-45)23-5-19(11-40)3-20(6-23)12-41)31(17-46)34(36(37,38)39)33(28)35(47-2)24-7-21(13-42)4-22(8-24)14-43;1-45-35(24-7-21(13-39)4-22(8-24)14-40)34-27-10-26-28(9-25(27)30(16-42)31(34)17-43)33(36(46-2)32(26)18-44)29(15-41)23-5-19(11-37)3-20(6-23)12-38/h3-10H,1H3;3-10H,1H3;3-10H/b32-30+,34-33+;32-30+,35-33+;33-29-,35-34+.

What are the key properties of (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile?

(3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile has a molecular weight of 1821.60 g/mol, XLogP of 21.43, 7 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E)-7-[cyano-(3,5-dicyanophenyl)methylidene]-3-[(3,5-dicyanophenyl)-isocyanomethylidene]-6-isocyano-s-indacene-1,2,5-tricarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethoxy)-s-indacene-1,5-dicarbonitrile;(3Z,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-methyl-6-(trifluoromethyl)-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 158200858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).