zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate

C46H44N8O16Zn — CID 139068681

IUPACzinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate
SMILESO.O.O=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C5H8O4.2NO3.2H2O.Zn/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-4(7)2-1-3-5(8)9;2*2-1(3)4;;;/h3*1-8H;2*1-3H2,(H,6,7)(H,8,9);;;2*1H2;/q;;;;;2*-1;;;+2
InChIKeyPLQQMYQRJJJZGW-UHFFFAOYSA-N
MW1030.29 g/mol
LogP6.87
Rot. Bonds8

About zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate

zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate (PubChem CID 139068681) has the molecular formula C46H44N8O16Zn and a molecular weight of 1030.29 g/mol. Its IUPAC name is zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate.

Molecular Properties

Compound Namezinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate
PubChem CID139068681
Molecular FormulaC46H44N8O16Zn
Molecular Weight1030.29 g/mol
Exact Mass1028.22
IUPAC Namezinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate
SMILESO.O.O=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C5H8O4.2NO3.2H2O.Zn/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-4(7)2-1-3-5(8)9;2*2-1(3)4;;;/h3*1-8H;2*1-3H2,(H,6,7)(H,8,9);;;2*1H2;/q;;;;;2*-1;;;+2
InChIKeyPLQQMYQRJJJZGW-UHFFFAOYSA-N
XLogP6.87
TPSA421.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.29
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Cobalt(3+);tris(1,10-phenanthroline);perchlorate
CID 176468466
Bis(2-methyllactato-O,O')(1,10-phenanthroline-N,N') copper(II) dihydrate
CID 139036623
(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
tris(1,10-phenanthroline)nickel(II) nitrate thiourea solvate
CID 139056982
(1,1-cyclobutanedicarboxylato-kappa^2^O,O') (1,10-phenanthroline-kappa^2^N,N')palladium(II) dihydrate
CID 139059069
mu-2-hydroxybutanedioato-1kappa^2^O^4^,O^4'^:2kappa^2^O^2^,O^2^-nitrato-2kappaO-tris(1,10-phenanthroline)-1kappa^4^N,N';2kappa^2^N,N'-dicopper(II) nitrate tetrahydrate
CID 139059307
Tris(1,10-phenanthroline-kappa^2^N,N')zinc(II) bis(perchlorate) ethanol solvate monohydrate
CID 139067122
3,4-Dioxocyclobutene-1,2-diolate;nickel(2+);tris(1,10-phenanthroline);octahydrate
CID 139067719
di-mu-acetato-kappa^4^O:O'-bis[bis(1,10-phenanthroline-kappa^2^N,N')manganese(II)] bis(perchlorate)
CID 139068445
mu-Aqua-kappa^2^O:O-di-mu-phenylacetato-kappa^2^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(phenylacetato-kappaO)cobalt(II)]
CID 139068707

Frequently Asked Questions

What is the IUPAC name of zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate?
The IUPAC name of zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate (CID 139068681) is zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate.
What is the SMILES notation for zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate?
The canonical SMILES for zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate is O.O.O=C(O)CCCC(=O)O.O=C(O)CCCC(=O)O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate?
The InChIKey is PLQQMYQRJJJZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8N2.2C5H8O4.2NO3.2H2O.Zn/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*6-4(7)2-1-3-5(8)9;2*2-1(3)4;;;/h3*1-8H;2*1-3H2,(H,6,7)(H,8,9);;;2*1H2;/q;;;;;2*-1;;;+2.
What are the key properties of zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate?
zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate has a molecular weight of 1030.29 g/mol, XLogP of 6.87, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(pentanedioic acid);tris(1,10-phenanthroline);dinitrate;dihydrate is sourced from PubChem (CID 139068681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).