2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

C28H14N6O — CID 168736323

About 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 168736323) has the molecular formula C28H14N6O and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
• PubChem CID: 168736323
• Molecular Formula: C28H14N6O
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.12
• IUPAC Name: 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C/c2nc3c(cc(-c4ccccc4)n3C)o2)\C(=C(C#N)C#N)c2ccccc2\1
• InChI: InChI=1S/C28H14N6O/c1-32-22(16-31)27-20-11-7-6-10-19(20)26(18(14-29)15-30)21(27)12-25-33-28-24(35-25)13-23(34(28)2)17-8-4-3-5-9-17/h3-13H,2H3/b21-12-,27-22-
• InChIKey: QPSJBGNBNIOAID-WHIRQMQFSA-N
• XLogP: 5.89
• TPSA: 106.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 168736323) is 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2nc3c(cc(-c4ccccc4)n3C)o2)\C(=C(C#N)C#N)c2ccccc2\1.

What is the InChIKey of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?

The InChIKey is QPSJBGNBNIOAID-WHIRQMQFSA-N. The full InChI is InChI=1S/C28H14N6O/c1-32-22(16-31)27-20-11-7-6-10-19(20)26(18(14-29)15-30)21(27)12-25-33-28-24(35-25)13-23(34(28)2)17-8-4-3-5-9-17/h3-13H,2H3/b21-12-,27-22-.

What are the key properties of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?

2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 450.46 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 168736323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).