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

C36H13F4N7 — CID 165095298

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

(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile (PubChem CID 165095298) has the molecular formula C36H13F4N7 and a molecular weight of 619.54 g/mol. Its IUPAC name is (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile
• PubChem CID: 165095298
• Molecular Formula: C36H13F4N7
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.12
• IUPAC Name: (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2cc(C)cc(C)c2)/C(=C(/C#N)[N+]#[C-])c2cc3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C(F)(F)F)c(C#N)c1)=C3C#N
• InChI: InChI=1S/C36H13F4N7/c1-17-8-18(2)10-20(9-17)29-30(26(15-43)45-3)23-12-22-24(14-42)28(19-6-7-25(36(38,39)40)21(11-19)13-41)33(27(16-44)46-4)31(22)34(37)32(23)35(29)47-5/h6-12H,1-2H3/b30-26-,33-27-
• InChIKey: CYWYOAZLTFHLRG-CSDPBWKISA-N
• XLogP: 8.89
• TPSA: 108.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	8.89
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 (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile?

The IUPAC name of (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile (CID 165095298) is (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile.

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

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

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

The InChIKey is CYWYOAZLTFHLRG-CSDPBWKISA-N. The full InChI is InChI=1S/C36H13F4N7/c1-17-8-18(2)10-20(9-17)29-30(26(15-43)45-3)23-12-22-24(14-42)28(19-6-7-25(36(38,39)40)21(11-19)13-41)33(27(16-44)46-4)31(22)34(37)32(23)35(29)47-5/h6-12H,1-2H3/b30-26-,33-27-.

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

(3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile has a molecular weight of 619.54 g/mol, XLogP of 8.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-6-(3,5-dimethylphenyl)-4-fluoro-5-isocyano-s-indacene-1-carbonitrile is sourced from PubChem (CID 165095298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).