Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate

C₃₀H₂₆Cu₂N₆O₄ — CID 139176794

About Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate

Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate (PubChem CID 139176794) has the molecular formula C₃₀H₂₆Cu₂N₆O₄ and a molecular weight of 661.67 g/mol. Its IUPAC name is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate.

Molecular Properties

• Compound Name: Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
• PubChem CID: 139176794
• Molecular Formula: C₃₀H₂₆Cu₂N₆O₄
• Molecular Weight: 661.67 g/mol
• Exact Mass: 660.06
• IUPAC Name: dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
• SMILES: C[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=O.[N-]=C=O
• InChI: InChI=1S/2C14H14N2O.2CNO.2Cu/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-11,17H,1H3;;;;/q;;2*-1;2*+2/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1
• InChIKey: NIDPYFUZPUVJCP-WTTNCUKQSA-L
• XLogP: 4.45
• TPSA: 175.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?

The IUPAC name of Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate (CID 139176794) is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate.

What is the SMILES notation for Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?

The canonical SMILES for Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate is C[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.[Cu+2].[Cu+2].[N-]=C=O.[N-]=C=O.

What is the InChIKey of Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?

The InChIKey is NIDPYFUZPUVJCP-WTTNCUKQSA-L. The full InChI is InChI=1S/2C14H14N2O.2CNO.2Cu/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-11,17H,1H3;;;;/q;;2*-1;2*+2/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1.

What are the key properties of Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate?

Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate has a molecular weight of 661.67 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate is sourced from PubChem (CID 139176794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139176794 — identifiers, structure, computed properties (public domain)

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