copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)

C28H22CuN2O6 — CID 139073253

IUPACcopper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2]
InChIInChI=1S/C14H12N2.2C7H6O3.Cu/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-3-1-2-5(4-6)7(9)10;/h3-8H,1-2H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeySPLRBKPOLWZCPN-UHFFFAOYSA-L
MW546.04 g/mol
LogP2.91
Rot. Bonds2

About copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)

copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate) (PubChem CID 139073253) has the molecular formula C28H22CuN2O6 and a molecular weight of 546.04 g/mol. Its IUPAC name is copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate).

Molecular Properties

Compound Namecopper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)
PubChem CID139073253
Molecular FormulaC28H22CuN2O6
Molecular Weight546.04 g/mol
Exact Mass545.08
IUPAC Namecopper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)
SMILESCc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2]
InChIInChI=1S/C14H12N2.2C7H6O3.Cu/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-3-1-2-5(4-6)7(9)10;/h3-8H,1-2H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeySPLRBKPOLWZCPN-UHFFFAOYSA-L
XLogP2.91
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.04
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(3-hydroxyphenyl)-6-quinoxalinecarboxylic acid
CID 978546
4,7-Diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
CID 14957875
Bis(2-benzoylphenolate);cobalt(2+);2,9-dimethyl-1,10-phenanthroline
CID 139049178
Bis(3-methylbenzoato-kappa^2^O,O')(phenanthroline-kappa^2^N,N')copper(II)
CID 139067105
Bis(4-hydroxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139067421
(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
Bis(benzoato-kappa^2^O,O')(2,9-dimethyl-1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 139074357
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(2-hydroxybenzoato)-kappaO;kappa^2^O,O'-cobalt(II)
CID 139074619
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')(4-hydroxybenzoato-kappa^2^O,O')(nitrato-kappaO)copper(II)
CID 139075481
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(2-hydroxybenzoato-kappaO)copper(II)
CID 139075647

Frequently Asked Questions

What is the IUPAC name of copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)?
The IUPAC name of copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate) (CID 139073253) is copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate).
What is the SMILES notation for copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)?
The canonical SMILES for copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate) is Cc1ccc2ccc3ccc(C)nc3c2n1.O=C([O-])c1cccc(O)c1.O=C([O-])c1cccc(O)c1.[Cu+2].
What is the InChIKey of copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)?
The InChIKey is SPLRBKPOLWZCPN-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12N2.2C7H6O3.Cu/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;2*8-6-3-1-2-5(4-6)7(9)10;/h3-8H,1-2H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2.
What are the key properties of copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate)?
copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate) has a molecular weight of 546.04 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,9-dimethyl-1,10-phenanthroline;bis(3-hydroxybenzoate) is sourced from PubChem (CID 139073253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).