cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate

C38H48CoN10O18 — CID 139131133

IUPACcobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate
SMILESNc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Co+2]
InChIInChI=1S/2C14H8N2O4.2C5H7N3.Co.10H2O/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;2*6-4-2-1-3-5(7)8-4;;;;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20);2*1-3H,(H4,6,7,8);;10*1H2/q;;;;+2;;;;;;;;;;/p-2
InChIKeyPBCKRFLPBYUAQG-UHFFFAOYSA-L
MW991.79 g/mol
LogP-9.90
Rot. Bonds4

About cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate

cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate (PubChem CID 139131133) has the molecular formula C38H48CoN10O18 and a molecular weight of 991.79 g/mol. Its IUPAC name is cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate.

Molecular Properties

Compound Namecobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate
PubChem CID139131133
Molecular FormulaC38H48CoN10O18
Molecular Weight991.79 g/mol
Exact Mass991.25
IUPAC Namecobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate
SMILESNc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Co+2]
InChIInChI=1S/2C14H8N2O4.2C5H7N3.Co.10H2O/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;2*6-4-2-1-3-5(7)8-4;;;;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20);2*1-3H,(H4,6,7,8);;10*1H2/q;;;;+2;;;;;;;;;;/p-2
InChIKeyPBCKRFLPBYUAQG-UHFFFAOYSA-L
XLogP-9.90
TPSA659.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.79
LogP ≤ 5-9.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
2,9-Dimethyl-1,10-phenanthrolinium dioxo(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
CID 139072259
Bis(ethanamidinium) (1,10-phenanthroline-2,9-dicarboxylato)manganate(II) heptahydrate
CID 139085032
Bis(dimethyl 1,10-phenanthroline-2,9-dicarboxylate);iron(2+);diperchlorate;dihydrate
CID 139187413
bis(8H-imidazo[4,5-b][1,10]phenanthroline-2-carboxylic acid);iron(2+)
CID 176392856
9-[15-(9-Carboxy-1,10-phenanthrolin-2-yl)-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]-1,10-phenanthroline-2-carboxylic acid
CID 136828132

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate?
The IUPAC name of cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate (CID 139131133) is cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate.
What is the SMILES notation for cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate?
The canonical SMILES for cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate is Nc1cccc(N)[nH+]1.Nc1cccc(N)[nH+]1.O.O.O.O.O.O.O.O.O.O.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.O=C([O-])c1ccc2ccc3ccc(C(=O)[O-])nc3c2n1.[Co+2].
What is the InChIKey of cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate?
The InChIKey is PBCKRFLPBYUAQG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H8N2O4.2C5H7N3.Co.10H2O/c2*17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9;2*6-4-2-1-3-5(7)8-4;;;;;;;;;;;/h2*1-6H,(H,17,18)(H,19,20);2*1-3H,(H4,6,7,8);;10*1H2/q;;;;+2;;;;;;;;;;/p-2.
What are the key properties of cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate?
cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate has a molecular weight of 991.79 g/mol, XLogP of -9.90, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(1,10-phenanthroline-2,9-dicarboxylate);bis(pyridin-1-ium-2,6-diamine);decahydrate is sourced from PubChem (CID 139131133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).