copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate

C36H38CuN4O9 — CID 139156169

IUPACcopper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate
SMILESCCO.CCO.O.O.O.O=C([O-])c1ccccc1C(=O)[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H6O4.2C2H6O.Cu.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-3;;;;/h2*1-8H;1-4H,(H,9,10)(H,11,12);2*3H,2H2,1H3;;3*1H2/q;;;;;+2;;;/p-2
InChIKeyRHAKROOXYBQCSH-UHFFFAOYSA-L
MW734.26 g/mol
LogP1.50
Rot. Bonds2

About copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate

copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate (PubChem CID 139156169) has the molecular formula C36H38CuN4O9 and a molecular weight of 734.26 g/mol. Its IUPAC name is copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate.

Molecular Properties

Compound Namecopper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate
PubChem CID139156169
Molecular FormulaC36H38CuN4O9
Molecular Weight734.26 g/mol
Exact Mass733.19
IUPAC Namecopper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate
SMILESCCO.CCO.O.O.O.O=C([O-])c1ccccc1C(=O)[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C8H6O4.2C2H6O.Cu.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-3;;;;/h2*1-8H;1-4H,(H,9,10)(H,11,12);2*3H,2H2,1H3;;3*1H2/q;;;;;+2;;;/p-2
InChIKeyRHAKROOXYBQCSH-UHFFFAOYSA-L
XLogP1.50
TPSA266.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Cobalt(II) phenanthroline-benzoate
CID 129865376
tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
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
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
mu-Aqua-bis(mu-2'-carboxybiphenyl-2-carboxylato-kappa^2^O:O')bis[bis(2'-carboxybiphenyl-2-carboxylato-kappaO)(1,10-phenanthroline-kappa^2^N,N')cobalt(II)]
CID 139066953

Frequently Asked Questions

What is the IUPAC name of copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate?
The IUPAC name of copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate (CID 139156169) is copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate.
What is the SMILES notation for copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate?
The canonical SMILES for copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate is CCO.CCO.O.O.O.O=C([O-])c1ccccc1C(=O)[O-].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate?
The InChIKey is RHAKROOXYBQCSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.C8H6O4.2C2H6O.Cu.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-3;;;;/h2*1-8H;1-4H,(H,9,10)(H,11,12);2*3H,2H2,1H3;;3*1H2/q;;;;;+2;;;/p-2.
What are the key properties of copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate?
copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate has a molecular weight of 734.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;ethanol;bis(1,10-phenanthroline);phthalate;trihydrate is sourced from PubChem (CID 139156169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).