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

C48H19F3N8O — CID 167090896

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

(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile (PubChem CID 167090896) has the molecular formula C48H19F3N8O and a molecular weight of 780.73 g/mol. Its IUPAC name is (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
• PubChem CID: 167090896
• Molecular Formula: C48H19F3N8O
• Molecular Weight: 780.73 g/mol
• Exact Mass: 780.16
• IUPAC Name: (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
• SMILES: Cc1ccc(C2=C(C#N)c3cc4c(cc3/C2=C(\C#N)c2cc(C#N)cc(C#N)c2)C(C#N)=C(c2ccc(OC(F)(F)F)cc2)/C4=C(/C#N)c2cc(C#N)cc(C#N)c2)cc1
• InChI: InChI=1S/C48H19F3N8O/c1-26-2-4-31(5-3-26)44-42(24-58)36-16-39-37(17-38(36)46(44)40(22-56)33-12-27(18-52)10-28(13-33)19-53)43(25-59)45(32-6-8-35(9-7-32)60-48(49,50)51)47(39)41(23-57)34-14-29(20-54)11-30(15-34)21-55/h2-17H,1H3/b46-40-,47-41-
• InChIKey: AYBJHYMUKVGEBA-XFMBBMCESA-N
• XLogP: 10.15
• TPSA: 199.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.73
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile (CID 167090896) is (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile.

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

The canonical SMILES for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile is Cc1ccc(C2=C(C#N)c3cc4c(cc3/C2=C(\C#N)c2cc(C#N)cc(C#N)c2)C(C#N)=C(c2ccc(OC(F)(F)F)cc2)/C4=C(/C#N)c2cc(C#N)cc(C#N)c2)cc1.

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

The InChIKey is AYBJHYMUKVGEBA-XFMBBMCESA-N. The full InChI is InChI=1S/C48H19F3N8O/c1-26-2-4-31(5-3-26)44-42(24-58)36-16-39-37(17-38(36)46(44)40(22-56)33-12-27(18-52)10-28(13-33)19-53)43(25-59)45(32-6-8-35(9-7-32)60-48(49,50)51)47(39)41(23-57)34-14-29(20-54)11-30(15-34)21-55/h2-17H,1H3/b46-40-,47-41-.

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

(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile has a molecular weight of 780.73 g/mol, XLogP of 10.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 167090896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).