dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate

C52H36Cu2N4O8 — CID 139053577

IUPACdicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])C1([O-])c2ccccc2-c2ccccc21.O=C([O-])C1([O-])c2ccccc2-c2ccccc21.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H9O3.2C12H8N2.2Cu.2H2O/c2*15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-8H,(H,15,16);2*1-8H;;;2*1H2/q2*-1;;;2*+2;;/p-2
InChIKeyPIGWOCDVIMTCDQ-UHFFFAOYSA-L
MW971.97 g/mol
LogP3.95
Rot. Bonds2

About dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate

dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate (PubChem CID 139053577) has the molecular formula C52H36Cu2N4O8 and a molecular weight of 971.97 g/mol. Its IUPAC name is dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namedicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate
PubChem CID139053577
Molecular FormulaC52H36Cu2N4O8
Molecular Weight971.97 g/mol
Exact Mass970.11
IUPAC Namedicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])C1([O-])c2ccccc2-c2ccccc21.O=C([O-])C1([O-])c2ccccc2-c2ccccc21.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C14H9O3.2C12H8N2.2Cu.2H2O/c2*15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-8H,(H,15,16);2*1-8H;;;2*1H2/q2*-1;;;2*+2;;/p-2
InChIKeyPIGWOCDVIMTCDQ-UHFFFAOYSA-L
XLogP3.95
TPSA240.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500971.97
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

dicopper;bis(N,N-dimethylformamide);bis(9-oxidofluorene-9-carboxylate);quinoline;tetrahydrate
CID 139054777
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Hexakis(2-naphthalen-1-ylacetate);bis(1,10-phenanthroline);bis(ytterbium(3+))
CID 139073272
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449
Bis(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)copper(II) phenylacetate hexahydrate
CID 139075559
Aqua(2-oxido-2,2-diphenylacetato-kappa^2^O^1^,O^2^)(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078115
Dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate
CID 139194538
Di-mu-hydroxido-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] naphthalene-2,6-dicarboxylate hexahydrate
CID 168326363
Dicopper;4-(4-carboxylatophenyl)benzoate;tetrakis(1,10-phenanthroline);diazide;pentahydrate
CID 168344091
Copper;2-hydroxy-2,2-diphenylacetate;bis(1,10-phenanthroline);nitrate;tetrahydrate
CID 139041406

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate?
The IUPAC name of dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate (CID 139053577) is dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate is O.O.O=C([O-])C1([O-])c2ccccc2-c2ccccc21.O=C([O-])C1([O-])c2ccccc2-c2ccccc21.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate?
The InChIKey is PIGWOCDVIMTCDQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H9O3.2C12H8N2.2Cu.2H2O/c2*15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-8H,(H,15,16);2*1-8H;;;2*1H2/q2*-1;;;2*+2;;/p-2.
What are the key properties of dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate?
dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate has a molecular weight of 971.97 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139053577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).