dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)

C30H30Cu2N6O4 — CID 139128208

IUPACdicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)
SMILESCOc1cccc(/C=N/CC/N=C/c2ccc[n-]2)c1[O-].COc1cccc(/C=N/CC/N=C/c2ccc[n-]2)c1[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C15H16N3O2.2Cu/c2*1-20-14-6-2-4-12(15(14)19)10-16-8-9-17-11-13-5-3-7-18-13;;/h2*2-7,10-11H,8-9H2,1H3,(H-,16,17,18,19);;/q2*-1;2*+2/p-2
InChIKeyHXEWLPKLFXYQLA-UHFFFAOYSA-L
MW665.70 g/mol
LogP2.52
Rot. Bonds12

About dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)

dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate) (PubChem CID 139128208) has the molecular formula C30H30Cu2N6O4 and a molecular weight of 665.70 g/mol. Its IUPAC name is dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate).

Molecular Properties

Compound Namedicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)
PubChem CID139128208
Molecular FormulaC30H30Cu2N6O4
Molecular Weight665.70 g/mol
Exact Mass664.09
IUPAC Namedicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)
SMILESCOc1cccc(/C=N/CC/N=C/c2ccc[n-]2)c1[O-].COc1cccc(/C=N/CC/N=C/c2ccc[n-]2)c1[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C15H16N3O2.2Cu/c2*1-20-14-6-2-4-12(15(14)19)10-16-8-9-17-11-13-5-3-7-18-13;;/h2*2-7,10-11H,8-9H2,1H3,(H-,16,17,18,19);;/q2*-1;2*+2/p-2
InChIKeyHXEWLPKLFXYQLA-UHFFFAOYSA-L
XLogP2.52
TPSA142.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.70
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)?
The IUPAC name of dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate) (CID 139128208) is dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate).
What is the SMILES notation for dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)?
The canonical SMILES for dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate) is COc1cccc(/C=N/CC/N=C/c2ccc[n-]2)c1[O-].COc1cccc(/C=N/CC/N=C/c2ccc[n-]2)c1[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)?
The InChIKey is HXEWLPKLFXYQLA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H16N3O2.2Cu/c2*1-20-14-6-2-4-12(15(14)19)10-16-8-9-17-11-13-5-3-7-18-13;;/h2*2-7,10-11H,8-9H2,1H3,(H-,16,17,18,19);;/q2*-1;2*+2/p-2.
What are the key properties of dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)?
dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate) has a molecular weight of 665.70 g/mol, XLogP of 2.52, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate) is sourced from PubChem (CID 139128208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).