copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate

C40H42CuN4O10 — CID 139075559

IUPACcopper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C8H8O2.Cu.6H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-8(10)6-7-4-2-1-3-5-7;;;;;;;/h2*1-8H;2*1-5H,6H2,(H,9,10);;6*1H2/q;;;;+2;;;;;;/p-2
InChIKeyNSAXGRXJKUOPJR-UHFFFAOYSA-L
MW802.34 g/mol
LogP0.57
Rot. Bonds4

About copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate

copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate (PubChem CID 139075559) has the molecular formula C40H42CuN4O10 and a molecular weight of 802.34 g/mol. Its IUPAC name is copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate.

Molecular Properties

Compound Namecopper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate
PubChem CID139075559
Molecular FormulaC40H42CuN4O10
Molecular Weight802.34 g/mol
Exact Mass801.22
IUPAC Namecopper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C8H8O2.Cu.6H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-8(10)6-7-4-2-1-3-5-7;;;;;;;/h2*1-8H;2*1-5H,6H2,(H,9,10);;6*1H2/q;;;;+2;;;;;;/p-2
InChIKeyNSAXGRXJKUOPJR-UHFFFAOYSA-L
XLogP0.57
TPSA320.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.34
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
Cobalt(II) phenanthroline-benzoate
CID 129865376
Bis(2-methyllactato-O,O')(1,10-phenanthroline-N,N') copper(II) dihydrate
CID 139036623
tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
CID 139044158
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094
Copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate
CID 139050964
Cobalt(3+);bis(1,10-phenanthroline);carbonate;perchlorate
CID 139053385
Dicopper;bis(9-oxidofluorene-9-carboxylate);bis(1,10-phenanthroline);dihydrate
CID 139053577
Dicopper;bis(1,10-phenanthroline);tetracyanate
CID 139054928

Frequently Asked Questions

What is the IUPAC name of copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate?
The IUPAC name of copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate (CID 139075559) is copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate.
What is the SMILES notation for copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate?
The canonical SMILES for copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate is O.O.O.O.O.O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate?
The InChIKey is NSAXGRXJKUOPJR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C8H8O2.Cu.6H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-8(10)6-7-4-2-1-3-5-7;;;;;;;/h2*1-8H;2*1-5H,6H2,(H,9,10);;6*1H2/q;;;;+2;;;;;;/p-2.
What are the key properties of copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate?
copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate has a molecular weight of 802.34 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,10-phenanthroline);bis(2-phenylacetate);hexahydrate is sourced from PubChem (CID 139075559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).