(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile

C37H13F3N8 — CID 165032724

About (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile

(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile (PubChem CID 165032724) has the molecular formula C37H13F3N8 and a molecular weight of 626.56 g/mol. Its IUPAC name is (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile
• PubChem CID: 165032724
• Molecular Formula: C37H13F3N8
• Molecular Weight: 626.56 g/mol
• Exact Mass: 626.12
• IUPAC Name: (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile
• SMILES: [C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)c(C(F)(F)F)c1)=C3C#N
• InChI: InChI=1S/C37H13F3N8/c1-18-8-19(2)10-22(9-18)31-34(28(16-44)46-3)24-12-23-25(14-42)30(20-6-7-21(13-41)27(11-20)37(38,39)40)35(29(17-45)47-4)32(23)26(15-43)33(24)36(31)48-5/h6-12H,1-2H3/b34-28-,35-29-
• InChIKey: KRJXEACUSGVRQT-QWCVDIPXSA-N
• XLogP: 8.62
• TPSA: 132.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	8.62
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 (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

The IUPAC name of (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile (CID 165032724) is (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile.

What is the SMILES notation for (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

The canonical SMILES for (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile is [C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(C#N)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C#N)c(C(F)(F)F)c1)=C3C#N.

What is the InChIKey of (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

The InChIKey is KRJXEACUSGVRQT-QWCVDIPXSA-N. The full InChI is InChI=1S/C37H13F3N8/c1-18-8-19(2)10-22(9-18)31-34(28(16-44)46-3)24-12-23-25(14-42)30(20-6-7-21(13-41)27(11-20)37(38,39)40)35(29(17-45)47-4)32(23)26(15-43)33(24)36(31)48-5/h6-12H,1-2H3/b34-28-,35-29-.

What are the key properties of (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile?

(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile has a molecular weight of 626.56 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-5-isocyano-s-indacene-1,4-dicarbonitrile is sourced from PubChem (CID 165032724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).