hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))

C72H58N4O18Tb2 — CID 139077371

IUPAChexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))
SMILESCOc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C8H8O3.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-11-7-4-2-6(3-5-7)8(9)10;;/h2*1-8H;6*2-5H,1H3,(H,9,10);;/q;;;;;;;;2*+3/p-6
InChIKeyMWGLFRPGFIMTTH-UHFFFAOYSA-H
MW1585.12 g/mol
LogP5.92
Rot. Bonds12

About hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))

hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+)) (PubChem CID 139077371) has the molecular formula C72H58N4O18Tb2 and a molecular weight of 1585.12 g/mol. Its IUPAC name is hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+)).

Molecular Properties

Compound Namehexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))
PubChem CID139077371
Molecular FormulaC72H58N4O18Tb2
Molecular Weight1585.12 g/mol
Exact Mass1584.23
IUPAC Namehexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))
SMILESCOc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C8H8O3.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-11-7-4-2-6(3-5-7)8(9)10;;/h2*1-8H;6*2-5H,1H3,(H,9,10);;/q;;;;;;;;2*+3/p-6
InChIKeyMWGLFRPGFIMTTH-UHFFFAOYSA-H
XLogP5.92
TPSA347.72 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.12
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

dysprosium(3+);1,10-phenanthroline;tris((Z)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-oxobut-2-en-2-olate)
CID 139205035
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
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
Tetrakis(mu-2,4-difluorobenzoato)bis[(2,4-difluorobenzoato)(1,10-phenanthroline)gadolinium(III)]
CID 139074447
mu-Aqua-bis(mu-4-methylbenzoato-kappa^2^O:O')bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')iron(II)]
CID 139074740
mu-aqua-kappa^2^O:O-di-mu-4-methylbenzoatokappa^4^O:O'-bis[(4-methylbenzoato-kappaO)(1,10-phenanthroline-kappa^2^N,N')nickel(II)]
CID 139074951
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
Di-mu-oxido-bis[(4-formyl-2-methoxyphenolato-kappaO^1^)oxido(1,10-phenanthroline-kappa^2^N,N')vanadium(V)]
CID 139077252
Bis(mu-6-hydroxynaphthalene-1-carboxylato)bis[(6-hydroxynaphthalene-1-carboxylato)(1,10-phenanthroline)cadmium(II)] tetrahydrate
CID 139077529
Tetrakis(mu-6-hydroxy-1-naphthoato)bis[(6-hydroxy-1-naphthoato)(1,10-phenanthroline)europium(III)] dihydrate
CID 139077820
Bis(3,4-dimethoxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078097

Frequently Asked Questions

What is the IUPAC name of hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))?
The IUPAC name of hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+)) (CID 139077371) is hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+)).
What is the SMILES notation for hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))?
The canonical SMILES for hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+)) is COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.COc1ccc(C(=O)[O-])cc1.[Tb+3].[Tb+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))?
The InChIKey is MWGLFRPGFIMTTH-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C8H8O3.2Tb/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-11-7-4-2-6(3-5-7)8(9)10;;/h2*1-8H;6*2-5H,1H3,(H,9,10);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+))?
hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+)) has a molecular weight of 1585.12 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(4-methoxybenzoate);bis(1,10-phenanthroline);bis(terbium(3+)) is sourced from PubChem (CID 139077371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).