bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide

C72H78Dy2Fe2N6O18 — CID 139202367

IUPACbis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide
SMILESCC#N.CC#N.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Dy+3].[Dy+3].[Fe+3].[Fe+3].[O-]CCN(CC[O-])Cc1ccccn1.[O-]CCN(CC[O-])Cc1ccccn1.[OH-].[OH-]
InChIInChI=1S/2C10H14N2O2.6C8H8O2.2C2H3N.2Dy.2Fe.2H2O/c2*13-7-5-12(6-8-14)9-10-3-1-2-4-11-10;6*1-6-2-4-7(5-3-6)8(9)10;2*1-2-3;;;;;;/h2*1-4H,5-9H2;6*2-5H,1H3,(H,9,10);2*1H3;;;;;2*1H2/q2*-2;;;;;;;;;4*+3;;/p-8
InChIKeyYTIAYCDUNDASDG-UHFFFAOYSA-F
MW1752.13 g/mol
LogP0.06
Rot. Bonds18

About bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide

bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide (PubChem CID 139202367) has the molecular formula C72H78Dy2Fe2N6O18 and a molecular weight of 1752.13 g/mol. Its IUPAC name is bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide.

Molecular Properties

Compound Namebis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide
PubChem CID139202367
Molecular FormulaC72H78Dy2Fe2N6O18
Molecular Weight1752.13 g/mol
Exact Mass1754.27
IUPAC Namebis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide
SMILESCC#N.CC#N.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Dy+3].[Dy+3].[Fe+3].[Fe+3].[O-]CCN(CC[O-])Cc1ccccn1.[O-]CCN(CC[O-])Cc1ccccn1.[OH-].[OH-]
InChIInChI=1S/2C10H14N2O2.6C8H8O2.2C2H3N.2Dy.2Fe.2H2O/c2*13-7-5-12(6-8-14)9-10-3-1-2-4-11-10;6*1-6-2-4-7(5-3-6)8(9)10;2*1-2-3;;;;;;/h2*1-4H,5-9H2;6*2-5H,1H3,(H,9,10);2*1H3;;;;;2*1H2/q2*-2;;;;;;;;;4*+3;;/p-8
InChIKeyYTIAYCDUNDASDG-UHFFFAOYSA-F
XLogP0.06
TPSA472.86 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001752.13
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide?
The IUPAC name of bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide (CID 139202367) is bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide.
What is the SMILES notation for bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide?
The canonical SMILES for bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide is CC#N.CC#N.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Dy+3].[Dy+3].[Fe+3].[Fe+3].[O-]CCN(CC[O-])Cc1ccccn1.[O-]CCN(CC[O-])Cc1ccccn1.[OH-].[OH-].
What is the InChIKey of bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide?
The InChIKey is YTIAYCDUNDASDG-UHFFFAOYSA-F. The full InChI is InChI=1S/2C10H14N2O2.6C8H8O2.2C2H3N.2Dy.2Fe.2H2O/c2*13-7-5-12(6-8-14)9-10-3-1-2-4-11-10;6*1-6-2-4-7(5-3-6)8(9)10;2*1-2-3;;;;;;/h2*1-4H,5-9H2;6*2-5H,1H3,(H,9,10);2*1H3;;;;;2*1H2/q2*-2;;;;;;;;;4*+3;;/p-8.
What are the key properties of bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide?
bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide has a molecular weight of 1752.13 g/mol, XLogP of 0.06, 18 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(dysprosium(3+));bis(iron(3+));hexakis(4-methylbenzoate);bis(2-[2-oxidoethyl(pyridin-2-ylmethyl)amino]ethanolate);dihydroxide is sourced from PubChem (CID 139202367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).