tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate

C52H44Cd4N12O12 — CID 139201766

IUPACtetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate
SMILESCOC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[O-].N#C[O-].N#C[O-].N#C[O-].[Cd+2].[Cd+2].[Cd+2].[Cd+2]
InChIInChI=1S/4C12H11N2O2.4CHNO.4Cd/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*2-1-3;;;;/h4*2-9H,1H3;4*3H;;;;/q4*-1;;;;;4*+2/p-4
InChIKeyUBAJWZPEYMUSQO-UHFFFAOYSA-J
MW1478.64 g/mol
LogP-1.96
Rot. Bonds12

About tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate

tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate (PubChem CID 139201766) has the molecular formula C52H44Cd4N12O12 and a molecular weight of 1478.64 g/mol. Its IUPAC name is tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate.

Molecular Properties

Compound Nametetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate
PubChem CID139201766
Molecular FormulaC52H44Cd4N12O12
Molecular Weight1478.64 g/mol
Exact Mass1483.93
IUPAC Nametetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate
SMILESCOC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[O-].N#C[O-].N#C[O-].N#C[O-].[Cd+2].[Cd+2].[Cd+2].[Cd+2]
InChIInChI=1S/4C12H11N2O2.4CHNO.4Cd/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*2-1-3;;;;/h4*2-9H,1H3;4*3H;;;;/q4*-1;;;;;4*+2/p-4
InChIKeyUBAJWZPEYMUSQO-UHFFFAOYSA-J
XLogP-1.96
TPSA419.68 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.64
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate?
The IUPAC name of tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate (CID 139201766) is tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate.
What is the SMILES notation for tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate?
The canonical SMILES for tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate is COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[O-].N#C[O-].N#C[O-].N#C[O-].[Cd+2].[Cd+2].[Cd+2].[Cd+2].
What is the InChIKey of tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate?
The InChIKey is UBAJWZPEYMUSQO-UHFFFAOYSA-J. The full InChI is InChI=1S/4C12H11N2O2.4CHNO.4Cd/c4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*2-1-3;;;;/h4*2-9H,1H3;4*3H;;;;/q4*-1;;;;;4*+2/p-4.
What are the key properties of tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate?
tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate has a molecular weight of 1478.64 g/mol, XLogP of -1.96, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate is sourced from PubChem (CID 139201766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).