dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate

C36H26Cu2N6O6 — CID 139199348

IUPACdicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate
SMILESCOc1cccc(/C=N/c2cccc3cccnc23)c1[O-].COc1cccc(/C=N/c2cccc3cccnc23)c1[O-].N#C[O-].[Cu+2].[Cu+2].[N-]=C=O
InChIInChI=1S/2C17H14N2O2.CHNO.CNO.2Cu/c2*1-21-15-9-3-6-13(17(15)20)11-19-14-8-2-5-12-7-4-10-18-16(12)14;2*2-1-3;;/h2*2-11,20H,1H3;3H;;;/q;;;-1;2*+2/p-3/b2*19-11+;;;;
InChIKeySAMUNAAXHPVDGT-KFDUYQGCSA-K
MW765.73 g/mol
LogP4.85
Rot. Bonds6

About dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate

dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate (PubChem CID 139199348) has the molecular formula C36H26Cu2N6O6 and a molecular weight of 765.73 g/mol. Its IUPAC name is dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate.

Molecular Properties

Compound Namedicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate
PubChem CID139199348
Molecular FormulaC36H26Cu2N6O6
Molecular Weight765.73 g/mol
Exact Mass764.05
IUPAC Namedicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate
SMILESCOc1cccc(/C=N/c2cccc3cccnc23)c1[O-].COc1cccc(/C=N/c2cccc3cccnc23)c1[O-].N#C[O-].[Cu+2].[Cu+2].[N-]=C=O
InChIInChI=1S/2C17H14N2O2.CHNO.CNO.2Cu/c2*1-21-15-9-3-6-13(17(15)20)11-19-14-8-2-5-12-7-4-10-18-16(12)14;2*2-1-3;;/h2*2-11,20H,1H3;3H;;;/q;;;-1;2*+2/p-3/b2*19-11+;;;;
InChIKeySAMUNAAXHPVDGT-KFDUYQGCSA-K
XLogP4.85
TPSA201.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.73
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate?
The IUPAC name of dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate (CID 139199348) is dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate.
What is the SMILES notation for dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate?
The canonical SMILES for dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate is COc1cccc(/C=N/c2cccc3cccnc23)c1[O-].COc1cccc(/C=N/c2cccc3cccnc23)c1[O-].N#C[O-].[Cu+2].[Cu+2].[N-]=C=O.
What is the InChIKey of dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate?
The InChIKey is SAMUNAAXHPVDGT-KFDUYQGCSA-K. The full InChI is InChI=1S/2C17H14N2O2.CHNO.CNO.2Cu/c2*1-21-15-9-3-6-13(17(15)20)11-19-14-8-2-5-12-7-4-10-18-16(12)14;2*2-1-3;;/h2*2-11,20H,1H3;3H;;;/q;;;-1;2*+2/p-3/b2*19-11+;;;;.
What are the key properties of dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate?
dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate has a molecular weight of 765.73 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-methoxy-6-(quinolin-8-yliminomethyl)phenolate);cyanate;isocyanate is sourced from PubChem (CID 139199348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).