cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)

C18H19CoN12O4P — CID 139082014

IUPACcobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)
SMILESO=P([O-])([O-])O.[Co+2].c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/3C6H6N4.Co.H3O4P/c3*1-2-8-5(7-1)6-9-3-4-10-6;;1-5(2,3)4/h3*1-4H,(H,7,8)(H,9,10);;(H3,1,2,3,4)/q;;;+2;/p-2
InChIKeyXMMITVFDLGOUSO-UHFFFAOYSA-L
MW557.34 g/mol
LogP0.20
Rot. Bonds3

About cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)

cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole) (PubChem CID 139082014) has the molecular formula C18H19CoN12O4P and a molecular weight of 557.34 g/mol. Its IUPAC name is cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole).

Molecular Properties

Compound Namecobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)
PubChem CID139082014
Molecular FormulaC18H19CoN12O4P
Molecular Weight557.34 g/mol
Exact Mass557.07
IUPAC Namecobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)
SMILESO=P([O-])([O-])O.[Co+2].c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/3C6H6N4.Co.H3O4P/c3*1-2-8-5(7-1)6-9-3-4-10-6;;1-5(2,3)4/h3*1-4H,(H,7,8)(H,9,10);;(H3,1,2,3,4)/q;;;+2;/p-2
InChIKeyXMMITVFDLGOUSO-UHFFFAOYSA-L
XLogP0.20
TPSA255.50 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.34
LogP ≤ 50.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)?
The IUPAC name of cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole) (CID 139082014) is cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole).
What is the SMILES notation for cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)?
The canonical SMILES for cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole) is O=P([O-])([O-])O.[Co+2].c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1.
What is the InChIKey of cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)?
The InChIKey is XMMITVFDLGOUSO-UHFFFAOYSA-L. The full InChI is InChI=1S/3C6H6N4.Co.H3O4P/c3*1-2-8-5(7-1)6-9-3-4-10-6;;1-5(2,3)4/h3*1-4H,(H,7,8)(H,9,10);;(H3,1,2,3,4)/q;;;+2;/p-2.
What are the key properties of cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole)?
cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole) has a molecular weight of 557.34 g/mol, XLogP of 0.20, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);hydrogen phosphate;tris(2-(1H-imidazol-2-yl)-1H-imidazole) is sourced from PubChem (CID 139082014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).