5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

C35H9F3N8 — CID 164780557

About 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (PubChem CID 164780557) has the molecular formula C35H9F3N8 and a molecular weight of 598.51 g/mol. Its IUPAC name is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
• PubChem CID: 164780557
• Molecular Formula: C35H9F3N8
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.09
• IUPAC Name: 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(F)c3c(c(C)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(F)=C3C#N
• InChI: InChI=1S/C35H9F3N8/c1-16-25-28(24(15-42)31(36)30(25)34(45-4)20-7-17(12-39)6-18(8-20)13-40)32(37)29-26(16)35(46-5)33(38)27(29)23(14-41)19-9-21(43-2)11-22(10-19)44-3/h6-11H,1H3/b27-23-,34-30+
• InChIKey: RLQNSSGQLQDVBM-FNULMQINSA-N
• XLogP: 8.99
• TPSA: 112.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile (CID 164780557) is 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-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]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is [C-]#[N+]C1=C(F)/C(=C(/C#N)c2cc([N+]#[C-])cc([N+]#[C-])c2)c2c(F)c3c(c(C)c21)/C(=C(\[N+]#[C-])c1cc(C#N)cc(C#N)c1)C(F)=C3C#N.

What is the InChIKey of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

The InChIKey is RLQNSSGQLQDVBM-FNULMQINSA-N. The full InChI is InChI=1S/C35H9F3N8/c1-16-25-28(24(15-42)31(36)30(25)34(45-4)20-7-17(12-39)6-18(8-20)13-40)32(37)29-26(16)35(46-5)33(38)27(29)23(14-41)19-9-21(43-2)11-22(10-19)44-3/h6-11H,1H3/b27-23-,34-30+.

What are the key properties of 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile?

5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile has a molecular weight of 598.51 g/mol, XLogP of 8.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-[(5E)-3-cyano-5-[cyano-(3,5-diisocyanophenyl)methylidene]-2,4,6-trifluoro-7-isocyano-8-methyl-s-indacen-1-ylidene]-isocyanomethyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164780557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).