(2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C29H15N5O2 — CID 168735975

About (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 168735975) has the molecular formula C29H15N5O2 and a molecular weight of 465.47 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 168735975
• Molecular Formula: C29H15N5O2
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.12
• IUPAC Name: (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2nc3oc(-c4ccccc4)nc3n2-c2ccccc2)\C(=O)c2ccccc2\1
• InChI: InChI=1S/C29H15N5O2/c1-31-23(17-30)25-20-14-8-9-15-21(20)26(35)22(25)16-24-32-29-27(34(24)19-12-6-3-7-13-19)33-28(36-29)18-10-4-2-5-11-18/h2-16H/b22-16-,25-23-
• InChIKey: RJYLVJLBVCNLIJ-TZLHHXFPSA-N
• XLogP: 6.11
• TPSA: 89.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 168735975) is (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2nc3oc(-c4ccccc4)nc3n2-c2ccccc2)\C(=O)c2ccccc2\1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is RJYLVJLBVCNLIJ-TZLHHXFPSA-N. The full InChI is InChI=1S/C29H15N5O2/c1-31-23(17-30)25-20-14-8-9-15-21(20)26(35)22(25)16-24-32-29-27(34(24)19-12-6-3-7-13-19)33-28(36-29)18-10-4-2-5-11-18/h2-16H/b22-16-,25-23-.

What are the key properties of (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 465.47 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 168735975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).