dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate

C44H48N4O16Zn2 — CID 139149630

IUPACdizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate
SMILESO.O.O.O.O.O.O.O.O=C([O-])Cc1cccc(CC(=O)[O-])c1.O=C([O-])Cc1cccc(CC(=O)[O-])c1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C10H10O4.8H2O.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-9(12)5-7-2-1-3-8(4-7)6-10(13)14;;;;;;;;;;/h2*1-8H;2*1-4H,5-6H2,(H,11,12)(H,13,14);8*1H2;;/q;;;;;;;;;;;;2*+2/p-4
InChIKeyXLYUXNXTVPISSF-UHFFFAOYSA-J
MW1019.66 g/mol
LogP-4.49
Rot. Bonds8

About dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate

dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate (PubChem CID 139149630) has the molecular formula C44H48N4O16Zn2 and a molecular weight of 1019.66 g/mol. Its IUPAC name is dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate.

Molecular Properties

Compound Namedizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate
PubChem CID139149630
Molecular FormulaC44H48N4O16Zn2
Molecular Weight1019.66 g/mol
Exact Mass1016.16
IUPAC Namedizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate
SMILESO.O.O.O.O.O.O.O.O=C([O-])Cc1cccc(CC(=O)[O-])c1.O=C([O-])Cc1cccc(CC(=O)[O-])c1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C10H10O4.8H2O.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-9(12)5-7-2-1-3-8(4-7)6-10(13)14;;;;;;;;;;/h2*1-8H;2*1-4H,5-6H2,(H,11,12)(H,13,14);8*1H2;;/q;;;;;;;;;;;;2*+2/p-4
InChIKeyXLYUXNXTVPISSF-UHFFFAOYSA-J
XLogP-4.49
TPSA464.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.66
LogP ≤ 5-4.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
(2R,3S)-2,3-bis(carboxymethyl)butanedioate;(3S,4R)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;(3R,4S)-3,4-dicarboxy-6-hydroxy-6-oxohexanoate;bis(nickel(2+));tetrakis(1,10-phenanthroline);hexahydrate
CID 139044158
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
di-mu-methacrylato-O:O'-bis[(1,10-phenanthroline-N,N')bis(methacrylato-O,O') ytterbium(III)]
CID 139056763
Bis[copper(I)-di-1,10-phenanthroline)]terephthalate bisperchlorate
CID 139057769
(1,1-cyclobutanedicarboxylato-kappa^2^O,O') (1,10-phenanthroline-kappa^2^N,N')palladium(II) dihydrate
CID 139059069
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772
Bis[mu-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)]
CID 139066293
acetatobis(1,10-phenantroline)zinc(II) tetrafluorborate
CID 139066867

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate?
The IUPAC name of dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate (CID 139149630) is dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate.
What is the SMILES notation for dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate?
The canonical SMILES for dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate is O.O.O.O.O.O.O.O.O=C([O-])Cc1cccc(CC(=O)[O-])c1.O=C([O-])Cc1cccc(CC(=O)[O-])c1.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate?
The InChIKey is XLYUXNXTVPISSF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.2C10H10O4.8H2O.2Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*11-9(12)5-7-2-1-3-8(4-7)6-10(13)14;;;;;;;;;;/h2*1-8H;2*1-4H,5-6H2,(H,11,12)(H,13,14);8*1H2;;/q;;;;;;;;;;;;2*+2/p-4.
What are the key properties of dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate?
dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate has a molecular weight of 1019.66 g/mol, XLogP of -4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2-[3-(carboxylatomethyl)phenyl]acetate);bis(1,10-phenanthroline);octahydrate is sourced from PubChem (CID 139149630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).