bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate

C66H48N4Ni2O12 — CID 139146132

IUPACbis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])c1ccc(OCc2ccc(-c3ccccc3C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(OCc2ccc(-c3ccccc3C(=O)[O-])cc2)cc1.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C21H16O5.2C12H8N2.2Ni.2H2O/c2*22-20(23)16-9-11-17(12-10-16)26-13-14-5-7-15(8-6-14)18-3-1-2-4-19(18)21(24)25;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-12H,13H2,(H,22,23)(H,24,25);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyAGVQKFXWEBTWQW-UHFFFAOYSA-J
MW1206.51 g/mol
LogP7.23
Rot. Bonds12

About bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate

bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate (PubChem CID 139146132) has the molecular formula C66H48N4Ni2O12 and a molecular weight of 1206.51 g/mol. Its IUPAC name is bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate.

Molecular Properties

Compound Namebis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate
PubChem CID139146132
Molecular FormulaC66H48N4Ni2O12
Molecular Weight1206.51 g/mol
Exact Mass1204.20
IUPAC Namebis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate
SMILESO.O.O=C([O-])c1ccc(OCc2ccc(-c3ccccc3C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(OCc2ccc(-c3ccccc3C(=O)[O-])cc2)cc1.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C21H16O5.2C12H8N2.2Ni.2H2O/c2*22-20(23)16-9-11-17(12-10-16)26-13-14-5-7-15(8-6-14)18-3-1-2-4-19(18)21(24)25;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-12H,13H2,(H,22,23)(H,24,25);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4
InChIKeyAGVQKFXWEBTWQW-UHFFFAOYSA-J
XLogP7.23
TPSA293.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.51
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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
[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate
CID 139074449
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate?
The IUPAC name of bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate (CID 139146132) is bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate.
What is the SMILES notation for bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate?
The canonical SMILES for bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate is O.O.O=C([O-])c1ccc(OCc2ccc(-c3ccccc3C(=O)[O-])cc2)cc1.O=C([O-])c1ccc(OCc2ccc(-c3ccccc3C(=O)[O-])cc2)cc1.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate?
The InChIKey is AGVQKFXWEBTWQW-UHFFFAOYSA-J. The full InChI is InChI=1S/2C21H16O5.2C12H8N2.2Ni.2H2O/c2*22-20(23)16-9-11-17(12-10-16)26-13-14-5-7-15(8-6-14)18-3-1-2-4-19(18)21(24)25;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;/h2*1-12H,13H2,(H,22,23)(H,24,25);2*1-8H;;;2*1H2/q;;;;2*+2;;/p-4.
What are the key properties of bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate?
bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate has a molecular weight of 1206.51 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate is sourced from PubChem (CID 139146132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).