copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate

C41H28CuN4O11 — CID 139072679

IUPACcopper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)O)c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C17H10O9.2C12H8N2.Cu.2H2O/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*1-8H;;2*1H2/q;;;+2;;/p-2
InChIKeyQMRIYEAZZNPUCX-UHFFFAOYSA-L
MW816.24 g/mol
LogP2.96
Rot. Bonds6

About copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate

copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate (PubChem CID 139072679) has the molecular formula C41H28CuN4O11 and a molecular weight of 816.24 g/mol. Its IUPAC name is copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namecopper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate
PubChem CID139072679
Molecular FormulaC41H28CuN4O11
Molecular Weight816.24 g/mol
Exact Mass815.11
IUPAC Namecopper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)O)c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C17H10O9.2C12H8N2.Cu.2H2O/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*1-8H;;2*1H2/q;;;+2;;/p-2
InChIKeyQMRIYEAZZNPUCX-UHFFFAOYSA-L
XLogP2.96
TPSA286.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606778
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606786
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 20606787
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
Carbanide;bis(4,7-diphenyl-1,10-phenanthroline);europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone)
CID 161234990
Benzene-1,2,4,5-tetracarboxylic acid;bis(1,7-phenanthroline)
CID 85851541
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Cobalt(II) phenanthroline-benzoate
CID 129865376
4-(1,10-Phenanthrolin-5-yl)benzoic acid
CID 132537063
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

Frequently Asked Questions

What is the IUPAC name of copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate?
The IUPAC name of copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate (CID 139072679) is copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate is O.O.O=C(c1ccc(C(=O)[O-])c(C(=O)[O-])c1)c1ccc(C(=O)O)c(C(=O)O)c1.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate?
The InChIKey is QMRIYEAZZNPUCX-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H10O9.2C12H8N2.Cu.2H2O/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);2*1-8H;;2*1H2/q;;;+2;;/p-2.
What are the key properties of copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate?
copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate has a molecular weight of 816.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-(3,4-dicarboxybenzoyl)phthalate;bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139072679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).