bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate

C54H100Co2Gd2N18O41 — CID 139203402

IUPACbis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate
SMILESNCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O.O.O.O.O.O.O.O.O.O.O.O.O.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.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].[Co+3].[Gd+3].[Gd+3]
InChIInChI=1S/6C7H5NO4.6C2H8N2.2Co.2Gd.17H2O/c6*9-6(10)4-2-1-3-5(8-4)7(11)12;6*3-1-2-4;;;;;;;;;;;;;;;;;;;;;/h6*1-3H,(H,9,10)(H,11,12);6*1-4H2;;;;;17*1H2/q;;;;;;;;;;;;4*+3;;;;;;;;;;;;;;;;;/p-12
InChIKeyRDRTWDJQYDBWHB-UHFFFAOYSA-B
MW2089.85 g/mol
LogP-33.75
Rot. Bonds18

About bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate

bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate (PubChem CID 139203402) has the molecular formula C54H100Co2Gd2N18O41 and a molecular weight of 2089.85 g/mol. Its IUPAC name is bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate.

Molecular Properties

Compound Namebis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate
PubChem CID139203402
Molecular FormulaC54H100Co2Gd2N18O41
Molecular Weight2089.85 g/mol
Exact Mass2090.34
IUPAC Namebis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate
SMILESNCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O.O.O.O.O.O.O.O.O.O.O.O.O.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.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].[Co+3].[Gd+3].[Gd+3]
InChIInChI=1S/6C7H5NO4.6C2H8N2.2Co.2Gd.17H2O/c6*9-6(10)4-2-1-3-5(8-4)7(11)12;6*3-1-2-4;;;;;;;;;;;;;;;;;;;;;/h6*1-3H,(H,9,10)(H,11,12);6*1-4H2;;;;;17*1H2/q;;;;;;;;;;;;4*+3;;;;;;;;;;;;;;;;;/p-12
InChIKeyRDRTWDJQYDBWHB-UHFFFAOYSA-B
XLogP-33.75
TPSA1406.64 Ų
H-Bond Donors12
H-Bond Acceptors42
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002089.85
LogP ≤ 5-33.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1042

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Related Compounds

methanol;bis(6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 139140582
Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817533
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817538
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 155289233
tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
CID 139064669
2-(2-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato-kappa^2^O^2^,O^6^)iron(III) trihydrate
CID 139068726
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine2,6-dicarboxylato)zincate(II) decahydrate
CID 139069358
Piperazinediium bis(pyridine-2,6-dicarboxylato)cuprate(II) tetrahydrate
CID 139070228
Piperazinediium bis(pyridine-2,6-dicarboxylato)manganate(II) hexahydrate
CID 139070232
Tris(guanidinium) tris(pyridine-2,6-dicarboxylato-kappa^3^O,N,O)cerate(III) trihydrate
CID 139070499
Piperazinediium bis(pyridine-2,6-dicarboxylato)nickelate(II) tetrahydrate
CID 139072196

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate?
The IUPAC name of bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate (CID 139203402) is bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate.
What is the SMILES notation for bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate?
The canonical SMILES for bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate is NCCN.NCCN.NCCN.NCCN.NCCN.NCCN.O.O.O.O.O.O.O.O.O.O.O.O.O.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.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].[Co+3].[Gd+3].[Gd+3].
What is the InChIKey of bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate?
The InChIKey is RDRTWDJQYDBWHB-UHFFFAOYSA-B. The full InChI is InChI=1S/6C7H5NO4.6C2H8N2.2Co.2Gd.17H2O/c6*9-6(10)4-2-1-3-5(8-4)7(11)12;6*3-1-2-4;;;;;;;;;;;;;;;;;;;;;/h6*1-3H,(H,9,10)(H,11,12);6*1-4H2;;;;;17*1H2/q;;;;;;;;;;;;4*+3;;;;;;;;;;;;;;;;;/p-12.
What are the key properties of bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate?
bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate has a molecular weight of 2089.85 g/mol, XLogP of -33.75, 18 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(3+));hexakis(ethane-1,2-diamine);bis(gadolinium(3+));hexakis(pyridine-2,6-dicarboxylate);heptadecahydrate is sourced from PubChem (CID 139203402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).