(3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile

C48H19F3N8 — CID 160597213

About (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile

(3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (PubChem CID 160597213) has the molecular formula C48H19F3N8 and a molecular weight of 764.73 g/mol. Its IUPAC name is (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
• PubChem CID: 160597213
• Molecular Formula: C48H19F3N8
• Molecular Weight: 764.73 g/mol
• Exact Mass: 764.17
• IUPAC Name: (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile
• SMILES: [C-]#[N+]/C(=C1/C(c2ccc(C(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)/C(=C(\C#N)c1cc(C#N)cc(C#N)c1)C(c1ccc(C)cc1)=C3C#N)c1cc(C#N)cc(C#N)c1
• InChI: InChI=1S/C48H19F3N8/c1-26-3-5-31(6-4-26)43-41(24-57)36-17-37-39(18-38(36)45(43)40(23-56)33-13-27(19-52)11-28(14-33)20-53)46(47(59-2)34-15-29(21-54)12-30(16-34)22-55)44(42(37)25-58)32-7-9-35(10-8-32)48(49,50)51/h3-18H,1H3/b45-40-,47-46+
• InChIKey: LIVGLSQTCPCKJZ-BMDYLKCKSA-N
• XLogP: 10.62
• TPSA: 170.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.73
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?

The IUPAC name of (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile (CID 160597213) is (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile.

What is the SMILES notation for (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?

The canonical SMILES for (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is [C-]#[N+]/C(=C1/C(c2ccc(C(F)(F)F)cc2)=C(C#N)c2cc3c(cc21)/C(=C(\C#N)c1cc(C#N)cc(C#N)c1)C(c1ccc(C)cc1)=C3C#N)c1cc(C#N)cc(C#N)c1.

What is the InChIKey of (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?

The InChIKey is LIVGLSQTCPCKJZ-BMDYLKCKSA-N. The full InChI is InChI=1S/C48H19F3N8/c1-26-3-5-31(6-4-26)43-41(24-57)36-17-37-39(18-38(36)45(43)40(23-56)33-13-27(19-52)11-28(14-33)20-53)46(47(59-2)34-15-29(21-54)12-30(16-34)22-55)44(42(37)25-58)32-7-9-35(10-8-32)48(49,50)51/h3-18H,1H3/b45-40-,47-46+.

What are the key properties of (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile?

(3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile has a molecular weight of 764.73 g/mol, XLogP of 10.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-5-[(3,5-dicyanophenyl)-isocyanomethylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 160597213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).