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

C36H9F5N8 — CID 158132485

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

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile (PubChem CID 158132485) has the molecular formula C36H9F5N8 and a molecular weight of 648.51 g/mol. Its IUPAC name is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile
• PubChem CID: 158132485
• Molecular Formula: C36H9F5N8
• Molecular Weight: 648.51 g/mol
• Exact Mass: 648.09
• IUPAC Name: (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(c(F)c21)/C(=C(/C#N)[N+]#[C-])C(c1ccc(C(F)(F)F)c(C#N)c1)=C3C#N
• InChI: InChI=1S/C36H9F5N8/c1-16-6-7-18(11-22(16)46-2)26-29(24(15-45)48-4)31-32(35(26)49-5)34(38)30-27(33(31)37)20(13-43)25(28(30)23(14-44)47-3)17-8-9-21(36(39,40)41)19(10-17)12-42/h6-11H,1H3/b28-23-,29-24+
• InChIKey: PWALHPQJNURXBE-CELGBUAWSA-N
• XLogP: 9.27
• TPSA: 112.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.51
LogP ≤ 5	9.27
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,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile?

The IUPAC name of (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile (CID 158132485) is (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(C)c([N+]#[C-])c2)/C(=C(/C#N)[N+]#[C-])c2c(F)c3c(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,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile?

The InChIKey is PWALHPQJNURXBE-CELGBUAWSA-N. The full InChI is InChI=1S/C36H9F5N8/c1-16-6-7-18(11-22(16)46-2)26-29(24(15-45)48-4)31-32(35(26)49-5)34(38)30-27(33(31)37)20(13-43)25(28(30)23(14-44)47-3)17-8-9-21(36(39,40)41)19(10-17)12-42/h6-11H,1H3/b28-23-,29-24+.

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

(3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile has a molecular weight of 648.51 g/mol, XLogP of 9.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7E)-3,7-bis[cyano(isocyano)methylidene]-2-[3-cyano-4-(trifluoromethyl)phenyl]-4,8-difluoro-5-isocyano-6-(3-isocyano-4-methylphenyl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 158132485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).