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

C34H16N6 — CID 161460886

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile (PubChem CID 161460886) has the molecular formula C34H16N6 and a molecular weight of 508.54 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
• PubChem CID: 161460886
• Molecular Formula: C34H16N6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.14
• IUPAC Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C)cc1)/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C34H16N6/c1-19-6-10-21(11-7-19)30-27(16-35)23-14-26-25(15-24(23)32(30)28(17-36)38-3)33(29(18-37)39-4)31(34(26)40-5)22-12-8-20(2)9-13-22/h6-15H,1-2H3/b32-28+,33-29-
• InChIKey: CVHSMYMZMHGHNE-RYJJHBMFSA-N
• XLogP: 7.86
• TPSA: 84.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile (CID 161460886) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile.

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

The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile is [C-]#[N+]C1=C(c2ccc(C)cc2)/C(=C(/C#N)[N+]#[C-])c2cc3c(cc21)C(C#N)=C(c1ccc(C)cc1)/C3=C(\C#N)[N+]#[C-].

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

The InChIKey is CVHSMYMZMHGHNE-RYJJHBMFSA-N. The full InChI is InChI=1S/C34H16N6/c1-19-6-10-21(11-7-19)30-27(16-35)23-14-26-25(15-24(23)32(30)28(17-36)38-3)33(29(18-37)39-4)31(34(26)40-5)22-12-8-20(2)9-13-22/h6-15H,1-2H3/b32-28+,33-29-.

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

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile has a molecular weight of 508.54 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-7-isocyano-2,6-bis(4-methylphenyl)-s-indacene-1-carbonitrile is sourced from PubChem (CID 161460886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).