(3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile

C48H17F5N8O — CID 159426763

About (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile

(3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile (PubChem CID 159426763) has the molecular formula C48H17F5N8O and a molecular weight of 816.71 g/mol. Its IUPAC name is (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile
• PubChem CID: 159426763
• Molecular Formula: C48H17F5N8O
• Molecular Weight: 816.71 g/mol
• Exact Mass: 816.14
• IUPAC Name: (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(\[N+]#[C-])c2cc(C#N)cc([N+]#[C-])c2)c2c(F)c3c(c(F)c21)/C(=C(/C#N)c1cc(C#N)cc([N+]#[C-])c1)C(c1ccc(OC(F)(F)F)cc1)=C3C#N
• InChI: InChI=1S/C48H17F5N8O/c1-24-6-8-28(9-7-24)37-42(46(60-4)30-15-26(21-55)17-32(19-30)59-3)41-43(47(37)61-5)45(50)40-38(34(22-56)29-14-25(20-54)16-31(18-29)58-2)36(35(23-57)39(40)44(41)49)27-10-12-33(13-11-27)62-48(51,52)53/h6-19H,1H3/b38-34-,46-42+
• InChIKey: GUSMBTXQAPNKQX-DSOMPSBSSA-N
• XLogP: 12.49
• TPSA: 121.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.71
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile?

The IUPAC name of (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile (CID 159426763) is (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile.

What is the SMILES notation for (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile?

The canonical SMILES for (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(\[N+]#[C-])c2cc(C#N)cc([N+]#[C-])c2)c2c(F)c3c(c(F)c21)/C(=C(/C#N)c1cc(C#N)cc([N+]#[C-])c1)C(c1ccc(OC(F)(F)F)cc1)=C3C#N.

What is the InChIKey of (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile?

The InChIKey is GUSMBTXQAPNKQX-DSOMPSBSSA-N. The full InChI is InChI=1S/C48H17F5N8O/c1-24-6-8-28(9-7-24)37-42(46(60-4)30-15-26(21-55)17-32(19-30)59-3)41-43(47(37)61-5)45(50)40-38(34(22-56)29-14-25(20-54)16-31(18-29)58-2)36(35(23-57)39(40)44(41)49)27-10-12-33(13-11-27)62-48(51,52)53/h6-19H,1H3/b38-34-,46-42+.

What are the key properties of (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile?

(3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile has a molecular weight of 816.71 g/mol, XLogP of 12.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,7E)-3-[cyano-(3-cyano-5-isocyanophenyl)methylidene]-7-[(3-cyano-5-isocyanophenyl)-isocyanomethylidene]-4,8-difluoro-5-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile is sourced from PubChem (CID 159426763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).