dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)

C48H38Cu2N6O14 — CID 139080214

IUPACdicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(OCC(=O)O)cc1.O=C([O-])CN(CC(=O)[O-])c1ccc(OCC(=O)O)cc1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C12H13NO7.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*14-10(15)5-13(6-11(16)17)8-1-3-9(4-2-8)20-7-12(18)19;;/h2*1-8H;2*1-4H,5-7H2,(H,14,15)(H,16,17)(H,18,19);;/q;;;;2*+2/p-4
InChIKeyRWTXPDZOUGGYGR-UHFFFAOYSA-J
MW1049.95 g/mol
LogP0.47
Rot. Bonds16

About dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)

dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline) (PubChem CID 139080214) has the molecular formula C48H38Cu2N6O14 and a molecular weight of 1049.95 g/mol. Its IUPAC name is dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline).

Molecular Properties

Compound Namedicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)
PubChem CID139080214
Molecular FormulaC48H38Cu2N6O14
Molecular Weight1049.95 g/mol
Exact Mass1048.10
IUPAC Namedicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(OCC(=O)O)cc1.O=C([O-])CN(CC(=O)[O-])c1ccc(OCC(=O)O)cc1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C12H13NO7.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*14-10(15)5-13(6-11(16)17)8-1-3-9(4-2-8)20-7-12(18)19;;/h2*1-8H;2*1-4H,5-7H2,(H,14,15)(H,16,17)(H,18,19);;/q;;;;2*+2/p-4
InChIKeyRWTXPDZOUGGYGR-UHFFFAOYSA-J
XLogP0.47
TPSA311.62 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.95
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')terbium(III)]
CID 139081857
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O',kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')dysprosium(III)]
CID 139081865
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O',kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')praseodymium(III)]
CID 139081871
Bis(mu-2-phenoxypropionato-kappa^2^O:O')bis[(1,10-phenanthroline-kappa^2^N,N')bis(2-phenoxypropionato-kappa^2^O,O')samarium(III)]
CID 139081924
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')holmium(III)]
CID 139082119
Bis(mu~2~-2-phenoxypropionato-kappa^2^O:O')bis[(1,10-phenanthroline-kappa^2^N,N')bis(2-phenoxypropionato-kappa^2^O,O')ytterbium(III)]
CID 139082164
Aqua(3-carboxylatophenoxyacetato-kappaO)bis(1,10-phenanthroline-kappa^2^N,N')manganese(II) tetrahydrate
CID 168308930
Tetrakis(mu~2~-2-phenoxypropionato)-kappa^3^O,O':O';\ kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-\ phenanthroline-kappa^2^N,N')(2-phenoxypropionato-\ kappa^2^O,O')gadolinium(III)]
CID 168310099
Tetrakis(mu~2~-2-phenoxypropionato)-kappa^3^O,O':O';\ kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-\ phenanthroline-kappa^2^N,N')(2-phenoxypropionato-\ kappa^2^O,O')lanthanum(III)]
CID 168310100
Tetrakis(mu~2~-2-phenoxypropionato)-kappa^3^O,O':O';\ kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-\ phenanthroline-kappa^2^N,N')(2-phenoxypropionato-\ kappa^2^O,O')cerium(III)]
CID 168310101
Copper;6,26-dioxa-12,20,40,43,48-pentazanonacyclo[29.8.4.22,5.210,13.219,22.227,30.114,18.034,42.037,41]dopentaconta-1(40),2(52),3,5(51),10,12,14(48),15,17,19,21,27(45),28,30(44),31(43),32,34(42),35,37(41),38,46,49-docosaene;2-methyl-9-[4-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,10-phenanthroline
CID 58954219
Tetrakis(mu-phenoxyacetato-kappa^2^O:O')bis[(1,10-phenanthroline-kappa^2^N,N')manganese(II)] methanol hemisolvate
CID 139073916

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)?
The IUPAC name of dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline) (CID 139080214) is dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline).
What is the SMILES notation for dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)?
The canonical SMILES for dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline) is O=C([O-])CN(CC(=O)[O-])c1ccc(OCC(=O)O)cc1.O=C([O-])CN(CC(=O)[O-])c1ccc(OCC(=O)O)cc1.[Cu+2].[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)?
The InChIKey is RWTXPDZOUGGYGR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C12H13NO7.2Cu/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*14-10(15)5-13(6-11(16)17)8-1-3-9(4-2-8)20-7-12(18)19;;/h2*1-8H;2*1-4H,5-7H2,(H,14,15)(H,16,17)(H,18,19);;/q;;;;2*+2/p-4.
What are the key properties of dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline)?
dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline) has a molecular weight of 1049.95 g/mol, XLogP of 0.47, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[N-(carboxylatomethyl)-4-(carboxymethoxy)anilino]acetate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139080214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).