5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C48H19F3N8O — CID 162030772

About 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 162030772) has the molecular formula C48H19F3N8O and a molecular weight of 780.73 g/mol. Its IUPAC name is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
• PubChem CID: 162030772
• Molecular Formula: C48H19F3N8O
• Molecular Weight: 780.73 g/mol
• Exact Mass: 780.16
• IUPAC Name: 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccc(OC(F)(F)F)cc1)=C3C#N
• InChI: InChI=1S/C48H19F3N8O/c1-26-6-8-30(9-7-26)43-44(40(24-54)31-17-33(56-2)19-34(18-31)57-3)38-20-36-37(21-39(38)47(43)59-5)45(46(58-4)32-15-27(22-52)14-28(16-32)23-53)42(41(36)25-55)29-10-12-35(13-11-29)60-48(49,50)51/h6-21H,1H3/b44-40-,46-45+
• InChIKey: GSTCQFKTAXVEPH-XPCCBTHFSA-N
• XLogP: 12.21
• TPSA: 121.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.73
LogP ≤ 5	12.21
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 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 162030772) is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2cc3c(cc21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(c1ccc(OC(F)(F)F)cc1)=C3C#N.

What is the InChIKey of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The InChIKey is GSTCQFKTAXVEPH-XPCCBTHFSA-N. The full InChI is InChI=1S/C48H19F3N8O/c1-26-6-8-30(9-7-26)43-44(40(24-54)31-17-33(56-2)19-34(18-31)57-3)38-20-36-37(21-39(38)47(43)59-5)45(46(58-4)32-15-27(22-52)14-28(16-32)23-53)42(41(36)25-55)29-10-12-35(13-11-29)60-48(49,50)51/h6-21H,1H3/b44-40-,46-45+.

What are the key properties of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 780.73 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-7-isocyano-6-(4-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 162030772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).