cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate

C27H41CoLaN9O16 — CID 139203405

IUPACcobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESNCCN.NCCN.NCCN.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Co+3].[La+3]
InChIInChI=1S/3C7H5NO4.3C2H8N2.Co.La.4H2O/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;3*3-1-2-4;;;;;;/h3*1-3H,(H,9,10)(H,11,12);3*1-4H2;;;4*1H2/q;;;;;;2*+3;;;;/p-6
InChIKeyJTHNLZGKRIFSMK-UHFFFAOYSA-H
MW945.51 g/mol
LogP-13.16
Rot. Bonds9

About cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate

cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate (PubChem CID 139203405) has the molecular formula C27H41CoLaN9O16 and a molecular weight of 945.51 g/mol. Its IUPAC name is cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate.

Molecular Properties

Compound Namecobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate
PubChem CID139203405
Molecular FormulaC27H41CoLaN9O16
Molecular Weight945.51 g/mol
Exact Mass945.11
IUPAC Namecobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESNCCN.NCCN.NCCN.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Co+3].[La+3]
InChIInChI=1S/3C7H5NO4.3C2H8N2.Co.La.4H2O/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;3*3-1-2-4;;;;;;/h3*1-3H,(H,9,10)(H,11,12);3*1-4H2;;;4*1H2/q;;;;;;2*+3;;;;/p-6
InChIKeyJTHNLZGKRIFSMK-UHFFFAOYSA-H
XLogP-13.16
TPSA561.57 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.51
LogP ≤ 5-13.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate?
The IUPAC name of cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate (CID 139203405) is cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate.
What is the SMILES notation for cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate?
The canonical SMILES for cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate is NCCN.NCCN.NCCN.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Co+3].[La+3].
What is the InChIKey of cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate?
The InChIKey is JTHNLZGKRIFSMK-UHFFFAOYSA-H. The full InChI is InChI=1S/3C7H5NO4.3C2H8N2.Co.La.4H2O/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;3*3-1-2-4;;;;;;/h3*1-3H,(H,9,10)(H,11,12);3*1-4H2;;;4*1H2/q;;;;;;2*+3;;;;/p-6.
What are the key properties of cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate?
cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate has a molecular weight of 945.51 g/mol, XLogP of -13.16, 9 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate is sourced from PubChem (CID 139203405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).