bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate

C31H36Co2N4O9 — CID 139177905

IUPACbis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate
SMILESC[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.O.O.O=C([O-])[O-].[Co+3].[Co+3]
InChIInChI=1S/2C15H16N2O2.CH2O3.2Co.2H2O/c2*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;2-1(3)4;;;;/h2*3-10H,11H2,1-2H3;(H2,2,3,4);;;2*1H2/q2*-2;;2*+3;;/p-2/t2*14-,15+;;;;;
InChIKeyIHBFHWBZEAMYCV-VHWFJBOCSA-L
MW726.51 g/mol
LogP-2.67
Rot. Bonds8

About bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate

bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate (PubChem CID 139177905) has the molecular formula C31H36Co2N4O9 and a molecular weight of 726.51 g/mol. Its IUPAC name is bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate.

Molecular Properties

Compound Namebis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate
PubChem CID139177905
Molecular FormulaC31H36Co2N4O9
Molecular Weight726.51 g/mol
Exact Mass726.11
IUPAC Namebis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate
SMILESC[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.O.O.O=C([O-])[O-].[Co+3].[Co+3]
InChIInChI=1S/2C15H16N2O2.CH2O3.2Co.2H2O/c2*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;2-1(3)4;;;;/h2*3-10H,11H2,1-2H3;(H2,2,3,4);;;2*1H2/q2*-2;;2*+3;;/p-2/t2*14-,15+;;;;;
InChIKeyIHBFHWBZEAMYCV-VHWFJBOCSA-L
XLogP-2.67
TPSA269.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.51
LogP ≤ 5-2.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate?
The IUPAC name of bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate (CID 139177905) is bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate.
What is the SMILES notation for bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate?
The canonical SMILES for bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate is C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.C[C@]([O-])(C[C@@](C)([O-])c1ccccn1)c1ccccn1.O.O.O=C([O-])[O-].[Co+3].[Co+3].
What is the InChIKey of bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate?
The InChIKey is IHBFHWBZEAMYCV-VHWFJBOCSA-L. The full InChI is InChI=1S/2C15H16N2O2.CH2O3.2Co.2H2O/c2*1-14(18,12-7-3-5-9-16-12)11-15(2,19)13-8-4-6-10-17-13;2-1(3)4;;;;/h2*3-10H,11H2,1-2H3;(H2,2,3,4);;;2*1H2/q2*-2;;2*+3;;/p-2/t2*14-,15+;;;;;.
What are the key properties of bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate?
bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate has a molecular weight of 726.51 g/mol, XLogP of -2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(3+));bis((2R,4S)-2,4-dipyridin-2-ylpentane-2,4-diolate);carbonate;dihydrate is sourced from PubChem (CID 139177905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).