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

C52H34N8Si2 — CID 155618496

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

(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile (PubChem CID 155618496) has the molecular formula C52H34N8Si2 and a molecular weight of 827.07 g/mol. Its IUPAC name is (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile
• PubChem CID: 155618496
• Molecular Formula: C52H34N8Si2
• Molecular Weight: 827.07 g/mol
• Exact Mass: 826.24
• IUPAC Name: (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile
• SMILES: [C-]#[N+]/C(=C1/C(c2ccc([Si](C)(C)C)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc([Si](C)(C)C)cc1)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1)c1cc(C#N)cc(C#N)c1
• InChI: InChI=1S/C52H34N8Si2/c1-60-52(38-20-33(26-55)17-34(21-38)27-56)51-44-23-41-43(22-42(44)47(30-59)49(51)36-10-14-40(15-11-36)62(5,6)7)50(45(28-57)37-18-31(24-53)16-32(19-37)25-54)48(46(41)29-58)35-8-12-39(13-9-35)61(2,3)4/h8-23H,2-7H3/b50-45-,52-51+
• InChIKey: ONMRYEOJYMYOTJ-OUQXZUOXSA-N
• XLogP: 10.38
• TPSA: 170.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.07
LogP ≤ 5	10.38
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile (CID 155618496) is (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile.

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

The canonical SMILES for (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile is [C-]#[N+]/C(=C1/C(c2ccc([Si](C)(C)C)cc2)=C(C#N)c2cc3c(cc21)C(C#N)=C(c1ccc([Si](C)(C)C)cc1)/C3=C(/C#N)c1cc(C#N)cc(C#N)c1)c1cc(C#N)cc(C#N)c1.

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

The InChIKey is ONMRYEOJYMYOTJ-OUQXZUOXSA-N. The full InChI is InChI=1S/C52H34N8Si2/c1-60-52(38-20-33(26-55)17-34(21-38)27-56)51-44-23-41-43(22-42(44)47(30-59)49(51)36-10-14-40(15-11-36)62(5,6)7)50(45(28-57)37-18-31(24-53)16-32(19-37)25-54)48(46(41)29-58)35-8-12-39(13-9-35)61(2,3)4/h8-23H,2-7H3/b50-45-,52-51+.

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

(3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile has a molecular weight of 827.07 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E)-3-[cyano-(3,5-dicyanophenyl)methylidene]-7-[(3,5-dicyanophenyl)-isocyanomethylidene]-2,6-bis(4-trimethylsilylphenyl)-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 155618496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).