(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile

C58H24F2N8 — CID 129206135

About (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile

(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile (PubChem CID 129206135) has the molecular formula C58H24F2N8 and a molecular weight of 870.88 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
• PubChem CID: 129206135
• Molecular Formula: C58H24F2N8
• Molecular Weight: 870.88 g/mol
• Exact Mass: 870.21
• IUPAC Name: (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC1=C(c2ccccc2)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(c2ccccc2)=C1C#N
• InChI: InChI=1S/C58H24F2N8/c59-43-15-11-39(12-16-43)51-55-47(31-67)49(37-7-3-1-4-8-37)53(45(29-65)41-21-33(25-61)19-34(22-41)26-62)57(55)52(40-13-17-44(60)18-14-40)58-54(46(30-66)42-23-35(27-63)20-36(24-42)28-64)50(48(32-68)56(51)58)38-9-5-2-6-10-38/h1-24H/b53-45+,54-46+
• InChIKey: WYDWCOIMBXHZEG-RBRUIUAASA-N
• XLogP: 12.55
• TPSA: 190.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.88
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

The IUPAC name of (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile (CID 129206135) is (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile.

What is the SMILES notation for (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

The canonical SMILES for (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile is N#CC1=C(c2ccccc2)/C(=C(/C#N)c2cc(C#N)cc(C#N)c2)c2c1c(-c1ccc(F)cc1)c1c(c2-c2ccc(F)cc2)/C(=C(\C#N)c2cc(C#N)cc(C#N)c2)C(c2ccccc2)=C1C#N.

What is the InChIKey of (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

The InChIKey is WYDWCOIMBXHZEG-RBRUIUAASA-N. The full InChI is InChI=1S/C58H24F2N8/c59-43-15-11-39(12-16-43)51-55-47(31-67)49(37-7-3-1-4-8-37)53(45(29-65)41-21-33(25-61)19-34(22-41)26-62)57(55)52(40-13-17-44(60)18-14-40)58-54(46(30-66)42-23-35(27-63)20-36(24-42)28-64)50(48(32-68)56(51)58)38-9-5-2-6-10-38/h1-24H/b53-45+,54-46+.

What are the key properties of (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile?

(3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile has a molecular weight of 870.88 g/mol, XLogP of 12.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-3,5-bis[cyano-(3,5-dicyanophenyl)methylidene]-4,8-bis(4-fluorophenyl)-2,6-diphenyl-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 129206135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).