bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate

C38H26N5NdO11 — CID 139079728

IUPACbis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate
SMILESO=C([O-])c1c(O)cccc1O.O=C([O-])c1c(O)cccc1O.O=[N+]([O-])[O-].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O4.NO3.Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-2-1-3-5(9)6(4)7(10)11;2-1(3)4;/h2*1-8H;2*1-3,8-9H,(H,10,11);;/q;;;;-1;+3/p-2
InChIKeyMFVLKLDZPXYJIN-UHFFFAOYSA-L
MW872.89 g/mol
LogP4.25
Rot. Bonds2

About bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate

bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate (PubChem CID 139079728) has the molecular formula C38H26N5NdO11 and a molecular weight of 872.89 g/mol. Its IUPAC name is bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate.

Molecular Properties

Compound Namebis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate
PubChem CID139079728
Molecular FormulaC38H26N5NdO11
Molecular Weight872.89 g/mol
Exact Mass870.07
IUPAC Namebis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate
SMILESO=C([O-])c1c(O)cccc1O.O=C([O-])c1c(O)cccc1O.O=[N+]([O-])[O-].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H6O4.NO3.Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-2-1-3-5(9)6(4)7(10)11;2-1(3)4;/h2*1-8H;2*1-3,8-9H,(H,10,11);;/q;;;;-1;+3/p-2
InChIKeyMFVLKLDZPXYJIN-UHFFFAOYSA-L
XLogP4.25
TPSA278.94 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.89
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

Dicopper;bis(2-hydroxybenzoic acid);bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine)
CID 139066999
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(5-chlorosalicylato-kappaO)bis(1,10-phenanthroline-kappa^2^N,N')cadmium(II)
CID 139074941
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
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^N,N')bis(2-hydroxybenzoato-kappaO)copper(II)
CID 139075647
Bis(mu-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-1-carboxylato)(1,10-phenanthroline)cadmium(II)] tetrahydrate
CID 139077529
Bis(mu-4-chloro-2-oxidobenzoato)bis[(1,10-phenanthroline)copper(II)] dihydrate
CID 139078591
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')europium(III)] benzoic acid disolvate
CID 139078847
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')terbium(III)] benzoic acid disolvate
CID 139078999
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
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')gadolinium(III)
CID 139080186
Bis(2,6-dihydroxybenzoato-kappa^2^O^1^,O^1'^)(nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')europium(III)
CID 139080217

Frequently Asked Questions

What is the IUPAC name of bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate?
The IUPAC name of bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate (CID 139079728) is bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate.
What is the SMILES notation for bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate?
The canonical SMILES for bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate is O=C([O-])c1c(O)cccc1O.O=C([O-])c1c(O)cccc1O.O=[N+]([O-])[O-].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate?
The InChIKey is MFVLKLDZPXYJIN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.2C7H6O4.NO3.Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*8-4-2-1-3-5(9)6(4)7(10)11;2-1(3)4;/h2*1-8H;2*1-3,8-9H,(H,10,11);;/q;;;;-1;+3/p-2.
What are the key properties of bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate?
bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate has a molecular weight of 872.89 g/mol, XLogP of 4.25, 2 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dihydroxybenzoate);neodymium(3+);bis(1,10-phenanthroline);nitrate is sourced from PubChem (CID 139079728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).