dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate

C28H32Cu2N4O8 — CID 139135359

IUPACdicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate
SMILESCC1(C)CC(=O)C(/N=N/c2ccccc2[O-])=C([O-])C1.CC1(C)CC(=O)C(/N=N/c2ccccc2[O-])=C([O-])C1.O.O.[Cu+2].[Cu+2]
InChIInChI=1S/2C14H16N2O3.2Cu.2H2O/c2*1-14(2)7-11(18)13(12(19)8-14)16-15-9-5-3-4-6-10(9)17;;;;/h2*3-6,17-18H,7-8H2,1-2H3;;;2*1H2/q;;2*+2;;/p-4/b2*16-15+;;;;
InChIKeyOPWCWHVNNBNLNR-YZHMNDJHSA-J
MW679.68 g/mol
LogP1.96
Rot. Bonds4

About dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate

dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate (PubChem CID 139135359) has the molecular formula C28H32Cu2N4O8 and a molecular weight of 679.68 g/mol. Its IUPAC name is dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate.

Molecular Properties

Compound Namedicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate
PubChem CID139135359
Molecular FormulaC28H32Cu2N4O8
Molecular Weight679.68 g/mol
Exact Mass678.08
IUPAC Namedicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate
SMILESCC1(C)CC(=O)C(/N=N/c2ccccc2[O-])=C([O-])C1.CC1(C)CC(=O)C(/N=N/c2ccccc2[O-])=C([O-])C1.O.O.[Cu+2].[Cu+2]
InChIInChI=1S/2C14H16N2O3.2Cu.2H2O/c2*1-14(2)7-11(18)13(12(19)8-14)16-15-9-5-3-4-6-10(9)17;;;;/h2*3-6,17-18H,7-8H2,1-2H3;;;2*1H2/q;;2*+2;;/p-4/b2*16-15+;;;;
InChIKeyOPWCWHVNNBNLNR-YZHMNDJHSA-J
XLogP1.96
TPSA238.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.68
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate?
The IUPAC name of dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate (CID 139135359) is dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate.
What is the SMILES notation for dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate?
The canonical SMILES for dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate is CC1(C)CC(=O)C(/N=N/c2ccccc2[O-])=C([O-])C1.CC1(C)CC(=O)C(/N=N/c2ccccc2[O-])=C([O-])C1.O.O.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate?
The InChIKey is OPWCWHVNNBNLNR-YZHMNDJHSA-J. The full InChI is InChI=1S/2C14H16N2O3.2Cu.2H2O/c2*1-14(2)7-11(18)13(12(19)8-14)16-15-9-5-3-4-6-10(9)17;;;;/h2*3-6,17-18H,7-8H2,1-2H3;;;2*1H2/q;;2*+2;;/p-4/b2*16-15+;;;;.
What are the key properties of dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate?
dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate has a molecular weight of 679.68 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(5,5-dimethyl-2-[(2-oxidophenyl)diazenyl]-3-oxocyclohexen-1-olate);dihydrate is sourced from PubChem (CID 139135359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).