zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate

C35H42N4O12Zn — CID 139070568

IUPACzinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate
SMILESO.O.O.O.O.O.O.O.O=C([O-])C(CCc1ccccc1)C(=O)[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C11H12O4.8H2O.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8;;;;;;;;;/h2*1-8H;1-5,9H,6-7H2,(H,12,13)(H,14,15);8*1H2;/q;;;;;;;;;;;+2/p-2
InChIKeyNDJDLBVHTMCKOQ-UHFFFAOYSA-L
MW776.13 g/mol
LogP-2.30
Rot. Bonds5

About zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate

zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate (PubChem CID 139070568) has the molecular formula C35H42N4O12Zn and a molecular weight of 776.13 g/mol. Its IUPAC name is zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate.

Molecular Properties

Compound Namezinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate
PubChem CID139070568
Molecular FormulaC35H42N4O12Zn
Molecular Weight776.13 g/mol
Exact Mass774.21
IUPAC Namezinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate
SMILESO.O.O.O.O.O.O.O.O=C([O-])C(CCc1ccccc1)C(=O)[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C11H12O4.8H2O.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8;;;;;;;;;/h2*1-8H;1-5,9H,6-7H2,(H,12,13)(H,14,15);8*1H2;/q;;;;;;;;;;;+2/p-2
InChIKeyNDJDLBVHTMCKOQ-UHFFFAOYSA-L
XLogP-2.30
TPSA383.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.13
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
Antineoplastic-619178
CID 24202028
(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
Cobalt(3+);bis(1,10-phenanthroline);carbonate;perchlorate
CID 139053385
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
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')cobalt(II)
CID 139060088
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')nickel(II)
CID 139060089
(Croconato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139060090
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772

Frequently Asked Questions

What is the IUPAC name of zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate?
The IUPAC name of zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate (CID 139070568) is zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate.
What is the SMILES notation for zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate?
The canonical SMILES for zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate is O.O.O.O.O.O.O.O.O=C([O-])C(CCc1ccccc1)C(=O)[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate?
The InChIKey is NDJDLBVHTMCKOQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.C11H12O4.8H2O.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;12-10(13)9(11(14)15)7-6-8-4-2-1-3-5-8;;;;;;;;;/h2*1-8H;1-5,9H,6-7H2,(H,12,13)(H,14,15);8*1H2;/q;;;;;;;;;;;+2/p-2.
What are the key properties of zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate?
zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate has a molecular weight of 776.13 g/mol, XLogP of -2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(1,10-phenanthroline);2-(2-phenylethyl)propanedioate;octahydrate is sourced from PubChem (CID 139070568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).