tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate

C56H44N6Nd2O18 — CID 139206760

IUPACtetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate
SMILESCOc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O3.2NO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-11-7-5-3-2-4-6(7)8(9)10;2*2-1(3)4;;/h2*1-8H;4*2-5H,1H3,(H,9,10);;;;/q;;;;;;2*-1;2*+3/p-4
InChIKeyACENQXQUTVRUOZ-UHFFFAOYSA-J
MW1377.47 g/mol
LogP5.32
Rot. Bonds8

About tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate

tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate (PubChem CID 139206760) has the molecular formula C56H44N6Nd2O18 and a molecular weight of 1377.47 g/mol. Its IUPAC name is tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate.

Molecular Properties

Compound Nametetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate
PubChem CID139206760
Molecular FormulaC56H44N6Nd2O18
Molecular Weight1377.47 g/mol
Exact Mass1372.09
IUPAC Nametetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate
SMILESCOc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O3.2NO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-11-7-5-3-2-4-6(7)8(9)10;2*2-1(3)4;;/h2*1-8H;4*2-5H,1H3,(H,9,10);;;;/q;;;;;;2*-1;2*+3/p-4
InChIKeyACENQXQUTVRUOZ-UHFFFAOYSA-J
XLogP5.32
TPSA381.40 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
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
Bis(mu-2-hydroxybenozato)-kappa^3^O,O':O';kappa^3^O:O,O'-bis[(2-hydroxybenozato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')cadmium(II)]
CID 139075599
p-Methoxybenzoate phenanthroline terbium
CID 139077371
Tetrakis(mu~2~-3,4-dimethoxyphenylacetato)-kappa^3^O,O':O'; kappa^3^O:O:O';kappa^2^O:O'; kappa^2^O:O'-bis[(3,4-dimethoxyphenylacetato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N)thulium(III)]
CID 139078126
Tetra-mu-benzoato-kappa^4^O:O';kappa^3^O:O,O'; kappa^3^O,O':O'-bis[(benzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')neodymium(III)]
CID 139078284
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)dysprosium(III)]
CID 139078495
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^4^O:O'; kappa^3^O,O':O;kappa^3^O:O,O'-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O,O'](1,10-phenanthroline-kappa^2^N,N')samarium(III)}
CID 139079627
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')neodymium(III)
CID 139079728
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)holmium(III)]
CID 139079875
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^;kappa^4^O^1^:O^1'^-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O^1^,O^1'^](1,10-phenanthroline-kappa^2^N,N')erbium(III)}
CID 139079890
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')dysprosium(III)
CID 139080132

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
The IUPAC name of tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate (CID 139206760) is tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate.
What is the SMILES notation for tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
The canonical SMILES for tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate is COc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].COc1ccccc1C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
The InChIKey is ACENQXQUTVRUOZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C8H8O3.2NO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-11-7-5-3-2-4-6(7)8(9)10;2*2-1(3)4;;/h2*1-8H;4*2-5H,1H3,(H,9,10);;;;/q;;;;;;2*-1;2*+3/p-4.
What are the key properties of tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate has a molecular weight of 1377.47 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate is sourced from PubChem (CID 139206760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).