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

C60H52N6Nd2O22 — CID 139206226

IUPACtetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate
SMILESCOc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C9H10O4.2NO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-12-7-5-3-4-6(9(10)11)8(7)13-2;2*2-1(3)4;;/h2*1-8H;4*3-5H,1-2H3,(H,10,11);;;;/q;;;;;;2*-1;2*+3/p-4
InChIKeyAMLJXMGYXAJIRE-UHFFFAOYSA-J
MW1497.58 g/mol
LogP5.36
Rot. Bonds12

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

tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate (PubChem CID 139206226) has the molecular formula C60H52N6Nd2O22 and a molecular weight of 1497.58 g/mol. Its IUPAC name is tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate.

Molecular Properties

Compound Nametetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate
PubChem CID139206226
Molecular FormulaC60H52N6Nd2O22
Molecular Weight1497.58 g/mol
Exact Mass1492.13
IUPAC Nametetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate
SMILESCOc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C9H10O4.2NO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-12-7-5-3-4-6(9(10)11)8(7)13-2;2*2-1(3)4;;/h2*1-8H;4*3-5H,1-2H3,(H,10,11);;;;/q;;;;;;2*-1;2*+3/p-4
InChIKeyAMLJXMGYXAJIRE-UHFFFAOYSA-J
XLogP5.36
TPSA418.32 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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

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
Di-mu-oxido-bis[(4-formyl-2-methoxyphenolato-kappaO^1^)oxido(1,10-phenanthroline-kappa^2^N,N')vanadium(V)]
CID 139077252
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
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
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
Hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)
CID 139166779
Hexakis(2-bromo-5-methoxybenzoate);bis(1,10-phenanthroline);bis(samarium(3+))
CID 139166780
Bis(europium(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)
CID 139199623
Bis(lanthanum(3+));bis(1,10-phenanthroline);hexakis(3,4,5-triethoxybenzoate)
CID 139199624

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
The IUPAC name of tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate (CID 139206226) is tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate.
What is the SMILES notation for tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
The canonical SMILES for tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate is COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
The InChIKey is AMLJXMGYXAJIRE-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C9H10O4.2NO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-12-7-5-3-4-6(9(10)11)8(7)13-2;2*2-1(3)4;;/h2*1-8H;4*3-5H,1-2H3,(H,10,11);;;;/q;;;;;;2*-1;2*+3/p-4.
What are the key properties of tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate?
tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate has a molecular weight of 1497.58 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate is sourced from PubChem (CID 139206226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).