zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate

C31H38N4O10Zn — CID 139074480

IUPACzinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])CCCCCC(=O)[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C7H12O4.6H2O.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6(9)4-2-1-3-5-7(10)11;;;;;;;/h2*1-8H;1-5H2,(H,8,9)(H,10,11);6*1H2;/q;;;;;;;;;+2/p-2
InChIKeyZEQUIAUJLKTVEM-UHFFFAOYSA-L
MW692.05 g/mol
LogP-0.95
Rot. Bonds6

About zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate

zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate (PubChem CID 139074480) has the molecular formula C31H38N4O10Zn and a molecular weight of 692.05 g/mol. Its IUPAC name is zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate.

Molecular Properties

Compound Namezinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate
PubChem CID139074480
Molecular FormulaC31H38N4O10Zn
Molecular Weight692.05 g/mol
Exact Mass690.19
IUPAC Namezinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])CCCCCC(=O)[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C7H12O4.6H2O.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6(9)4-2-1-3-5-7(10)11;;;;;;;/h2*1-8H;1-5H2,(H,8,9)(H,10,11);6*1H2;/q;;;;;;;;;+2/p-2
InChIKeyZEQUIAUJLKTVEM-UHFFFAOYSA-L
XLogP-0.95
TPSA320.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.05
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Bis(1,10-phenanthroline)oxalatoiron
CID 26904
Bis(1,10-phenanthroline)platinum(II)
CID 162394466
bis(1,10-phenanthroline);bis(terbium(3+));pentakis((Z)-1,1,1-trifluoro-5,5-dimethyl-4-oxohex-2-en-2-olate);(Z)-6,6,6-trifluoro-2,2-dimethyl-5-oxohex-3-en-3-olate
CID 139144078
disilver;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(1,10-phenanthroline)
CID 139171199
Aquabis(heptafluorobutanoato-kappaO)(1,10'-phenanthroline-kappa^2^N,N')copper(II)
CID 168326406
Copper;oxalate;bis(1,10-phenanthroline)
CID 176468463
Iron(2+);bis(1,10-phenanthroline);dicyanide
CID 117059127
(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
Copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate
CID 139050964
Cobalt(3+);bis(1,10-phenanthroline);carbonate;perchlorate
CID 139053385
Dicopper;bis(1,10-phenanthroline);tetracyanate
CID 139054928

Frequently Asked Questions

What is the IUPAC name of zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate?
The IUPAC name of zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate (CID 139074480) is zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate.
What is the SMILES notation for zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate?
The canonical SMILES for zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate is O.O.O.O.O.O.O=C([O-])CCCCCC(=O)[O-].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate?
The InChIKey is ZEQUIAUJLKTVEM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.C7H12O4.6H2O.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6(9)4-2-1-3-5-7(10)11;;;;;;;/h2*1-8H;1-5H2,(H,8,9)(H,10,11);6*1H2;/q;;;;;;;;;+2/p-2.
What are the key properties of zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate?
zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate has a molecular weight of 692.05 g/mol, XLogP of -0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;heptanedioate;bis(1,10-phenanthroline);hexahydrate is sourced from PubChem (CID 139074480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).