dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)

C56H44Cu2N4O12 — CID 139075647

IUPACdicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Cu+2].[Cu+2]
InChIInChI=1S/2C14H12N2.4C7H6O3.2Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*3-8H,1-2H3;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyIIXAFTYBVDZREH-UHFFFAOYSA-J
MW1092.08 g/mol
LogP5.82
Rot. Bonds4

About dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)

dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate) (PubChem CID 139075647) has the molecular formula C56H44Cu2N4O12 and a molecular weight of 1092.08 g/mol. Its IUPAC name is dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate).

Molecular Properties

Compound Namedicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)
PubChem CID139075647
Molecular FormulaC56H44Cu2N4O12
Molecular Weight1092.08 g/mol
Exact Mass1090.15
IUPAC Namedicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Cu+2].[Cu+2]
InChIInChI=1S/2C14H12N2.4C7H6O3.2Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*3-8H,1-2H3;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4
InChIKeyIIXAFTYBVDZREH-UHFFFAOYSA-J
XLogP5.82
TPSA293.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.08
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[Acetyloxy(phenyl)-lambda3-iodanyl] 2,2,2-trifluoroacetate;cobalt;bis(2-[9-(2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol);2,2,2-trifluoroacetic acid
CID 160123128
Bis(2-benzoylphenolate);cobalt(2+);2,9-dimethyl-1,10-phenanthroline
CID 139049178
bis(mu-3,5-dichloro-2-oxidobenzoato)-kappa^3^O^1^,O^2^:O^2^; kappa^3^O^2^:O^1^,O^2^-bis[(3,5-dichloro-2-hydroxybenzoic acid-kappaO^1^)(1,10-phenanthroline-kappa^2^N,N')copper(II)]
CID 139061303
Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
Phenazine-2,6-dihydroxybenzoic acid (1/1)
CID 139071227
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(3-hydroxybenzoato-kappaO) copper(II)
CID 139073253
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(3-hydroxybenzoato-kappa^2^O,O')manganese(II) 2,9-dimethyl-1,10-phenanthroline solvate dihydrate
CID 139073283
Bis(2-carboxyphenolate);2,9-dimethyl-1,10-phenanthroline;lead(2+)
CID 139073490
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(3-hydroxybenzoato-kappa^2^O,O')lead(II)-2,9-dimethyl-1,10-phenanthroline-water (1/1/3)
CID 139073575
Di-mu~2~-acetato-1:2kappa^3^O,O':O;2:3kappa^3^O:O,O'-tetrakis(mu~2~-2-hydroxybenzoato)-1:2kappa^4^O:O';2:3kappa^4^O:O'-bis(1,10-phenanthroline)-1kappa^2^N,N';3kappa^2^N,N'-trizinc(II)
CID 139073590
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)?
The IUPAC name of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate) (CID 139075647) is dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate).
What is the SMILES notation for dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)?
The canonical SMILES for dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate) is Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)?
The InChIKey is IIXAFTYBVDZREH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H12N2.4C7H6O3.2Cu/c2*1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;4*8-6-4-2-1-3-5(6)7(9)10;;/h2*3-8H,1-2H3;4*1-4,8H,(H,9,10);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate)?
dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate) has a molecular weight of 1092.08 g/mol, XLogP of 5.82, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2,9-dimethyl-1,10-phenanthroline);tetrakis(2-hydroxybenzoate) is sourced from PubChem (CID 139075647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).