dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)

C50H30N6O10Zn2 — CID 139171176

IUPACdizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C13H9NO5.2C12H8N2.2Zn/c2*15-12(16)8-1-3-10(4-2-8)19-11-5-9(13(17)18)6-14-7-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-7H,(H,15,16)(H,17,18);2*1-8H;;/q;;;;2*+2/p-4
InChIKeyWVZKBCBBPDGWGL-UHFFFAOYSA-J
MW1005.60 g/mol
LogP4.76
Rot. Bonds8

About dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)

dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline) (PubChem CID 139171176) has the molecular formula C50H30N6O10Zn2 and a molecular weight of 1005.60 g/mol. Its IUPAC name is dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline).

Molecular Properties

Compound Namedizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)
PubChem CID139171176
Molecular FormulaC50H30N6O10Zn2
Molecular Weight1005.60 g/mol
Exact Mass1002.06
IUPAC Namedizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)
SMILESO=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C13H9NO5.2C12H8N2.2Zn/c2*15-12(16)8-1-3-10(4-2-8)19-11-5-9(13(17)18)6-14-7-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-7H,(H,15,16)(H,17,18);2*1-8H;;/q;;;;2*+2/p-4
InChIKeyWVZKBCBBPDGWGL-UHFFFAOYSA-J
XLogP4.76
TPSA256.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

p-Methoxybenzoate phenanthroline terbium
CID 139077371
Bis{mu-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-kappa^4^O,O':O'',O'''}bis[(1,10-phenanthroline-kappa^2^N,N')zinc(II)] dihydrate
CID 139086927
Bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(nickel(2+));bis(1,10-phenanthroline);dihydrate
CID 139146132
Bis(2-[4-[(4-carboxylatophenoxy)methyl]phenyl]benzoate);bis(cobalt(2+));bis(1,10-phenanthroline);dihydrate
CID 139146133
Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine)
CID 139171175
Triaqua[3-(4-carboxylatophenoxy)propionato-kappaO](1,10-phenanthroline-kappa^2^N,N')zinc(II)
CID 168309332
Oxidanium;manganese(2+);3-methoxybenzoate;bis(1,10-phenanthroline);perchlorate
CID 168348603
dioxidanium;dizinc;4-[(1R)-1-carboxylatoethoxy]benzoate;4-[(1S)-1-carboxylatoethoxy]benzoate;bis(1,10-phenanthroline)
CID 168354094
(7-Acetyloxy-9,9-dimethyl-1'-oxospiro[anthracene-10,3'-furo[3,4-c][1,10]phenanthroline]-2-yl) acetate
CID 117784948
21-Oxa-5,8,18,24,34,37-hexazanonacyclo[20.16.0.03,20.04,17.06,15.07,12.025,38.027,36.030,35]octatriaconta-1(38),3,5,7(12),8,10,13,15,17,19,22,24,26,28,30(35),31,33,36-octadecaen-2-one
CID 121460990
6-[2-[6-[4-([1]Benzofuro[3,2-b]quinolin-11-yl)phenyl]-2-pyridinyl]-4-pyridinyl]-11-[4-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
CID 138661885
3-[3-[9-[3-([1]Benzofuro[3,2-b]quinolin-11-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-11-[3-(1,10-phenanthrolin-2-yl)phenyl]-[1]benzofuro[3,2-b]quinoline
CID 138662522

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)?
The IUPAC name of dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline) (CID 139171176) is dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline).
What is the SMILES notation for dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)?
The canonical SMILES for dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline) is O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.O=C([O-])c1ccc(Oc2cncc(C(=O)[O-])c2)cc1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)?
The InChIKey is WVZKBCBBPDGWGL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C13H9NO5.2C12H8N2.2Zn/c2*15-12(16)8-1-3-10(4-2-8)19-11-5-9(13(17)18)6-14-7-11;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;/h2*1-7H,(H,15,16)(H,17,18);2*1-8H;;/q;;;;2*+2/p-4.
What are the key properties of dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)?
dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline) has a molecular weight of 1005.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline) is sourced from PubChem (CID 139171176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).