bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate

C32H28Cl2FeN4O18 — CID 139187413

IUPACbis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate
SMILESCOC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1.COC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1.O.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C16H12N2O4.2ClHO4.Fe.2H2O/c2*1-21-15(19)11-7-5-9-3-4-10-6-8-12(16(20)22-2)18-14(10)13(9)17-11;2*2-1(3,4)5;;;/h2*3-8H,1-2H3;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2
InChIKeyWSQCULIANCSAQZ-UHFFFAOYSA-L
MW883.34 g/mol
LogP-6.45
Rot. Bonds4

About bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate

bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate (PubChem CID 139187413) has the molecular formula C32H28Cl2FeN4O18 and a molecular weight of 883.34 g/mol. Its IUPAC name is bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate.

Molecular Properties

Compound Namebis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate
PubChem CID139187413
Molecular FormulaC32H28Cl2FeN4O18
Molecular Weight883.34 g/mol
Exact Mass882.01
IUPAC Namebis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate
SMILESCOC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1.COC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1.O.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C16H12N2O4.2ClHO4.Fe.2H2O/c2*1-21-15(19)11-7-5-9-3-4-10-6-8-12(16(20)22-2)18-14(10)13(9)17-11;2*2-1(3,4)5;;;/h2*3-8H,1-2H3;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2
InChIKeyWSQCULIANCSAQZ-UHFFFAOYSA-L
XLogP-6.45
TPSA404.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.34
LogP ≤ 5-6.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

Methyl 9-[3-[4-[3-(3-methoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)propyl]piperazin-1-yl]propyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 145962601
Methyl 9-[4-[4-[4-(3-methoxycarbonyl-1-methylpyrido[3,4-b]indol-9-yl)butyl]piperazin-1-yl]butyl]-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 145960414
Methyl 9-[4-[4-[4-(3-methoxycarbonyl-1-phenylpyrido[3,4-b]indol-9-yl)butyl]piperazin-1-yl]butyl]-1-phenylpyrido[3,4-b]indole-3-carboxylate
CID 145963404
1,10-Phenanthroline-2,9-dicarboxylic acid, dimethyl ester
CID 10957422
Dibutyl 1,10-phenanthroline-2,9-dicarboxylate
CID 15892763
Methyl 9-(hydroxymethyl)-1,10-phenanthroline-2-carboxylate
CID 134973547
Dicopper;bis(dipyridin-2-ylmethanone);bis(methoxy(dipyridin-2-yl)methanolate);bis(1,10-phenanthroline);diperchlorate
CID 139036925
bis(2-carboxyl-9-dihydroxymethyl-1,10-phenanthroline) cobalt(II) hydrate
CID 139055104
(2,9-Dimethyl-1,10-phenanthroline-kappa^2^,N.N')(dipicolinato-kappa^3^O^2^,N,O^6^)copper(II) trihydrate
CID 139059698
Di-mu-hydroxo-bis[aqua(1,10-phenanthroline-kappa^2^N,N')copper(II)] terephthalate octahydrate
CID 139067860
Bis(cobalt(2+));tetrakis(4-methylbenzoate);bis(1,10-phenanthroline);hydrate
CID 139070268
2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate?
The IUPAC name of bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate (CID 139187413) is bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate.
What is the SMILES notation for bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate?
The canonical SMILES for bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate is COC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1.COC(=O)c1ccc2ccc3ccc(C(=O)OC)nc3c2n1.O.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate?
The InChIKey is WSQCULIANCSAQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H12N2O4.2ClHO4.Fe.2H2O/c2*1-21-15(19)11-7-5-9-3-4-10-6-8-12(16(20)22-2)18-14(10)13(9)17-11;2*2-1(3,4)5;;;/h2*3-8H,1-2H3;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2.
What are the key properties of bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate?
bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate has a molecular weight of 883.34 g/mol, XLogP of -6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate is sourced from PubChem (CID 139187413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).