copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate

C27H24CuN4O6Se — CID 139050964

IUPACcopper;bis(1,10-phenanthroline);propane-1,3-diol;selenate
SMILESO=[Se](=O)([O-])[O-].OCCCO.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C3H8O2.Cu.H2O4Se/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4-2-1-3-5;;1-5(2,3)4/h2*1-8H;4-5H,1-3H2;;(H2,1,2,3,4)/q;;;+2;/p-2
InChIKeyYOJZYVHGPQKROO-UHFFFAOYSA-L
MW643.02 g/mol
LogP1.93
Rot. Bonds2

About copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate

copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate (PubChem CID 139050964) has the molecular formula C27H24CuN4O6Se and a molecular weight of 643.02 g/mol. Its IUPAC name is copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate.

Molecular Properties

Compound Namecopper;bis(1,10-phenanthroline);propane-1,3-diol;selenate
PubChem CID139050964
Molecular FormulaC27H24CuN4O6Se
Molecular Weight643.02 g/mol
Exact Mass643.02
IUPAC Namecopper;bis(1,10-phenanthroline);propane-1,3-diol;selenate
SMILESO=[Se](=O)([O-])[O-].OCCCO.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.C3H8O2.Cu.H2O4Se/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4-2-1-3-5;;1-5(2,3)4/h2*1-8H;4-5H,1-3H2;;(H2,1,2,3,4)/q;;;+2;/p-2
InChIKeyYOJZYVHGPQKROO-UHFFFAOYSA-L
XLogP1.93
TPSA172.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.02
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 117059127
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Frequently Asked Questions

What is the IUPAC name of copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate?
The IUPAC name of copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate (CID 139050964) is copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate.
What is the SMILES notation for copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate?
The canonical SMILES for copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate is O=[Se](=O)([O-])[O-].OCCCO.[Cu+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate?
The InChIKey is YOJZYVHGPQKROO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H8N2.C3H8O2.Cu.H2O4Se/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4-2-1-3-5;;1-5(2,3)4/h2*1-8H;4-5H,1-3H2;;(H2,1,2,3,4)/q;;;+2;/p-2.
What are the key properties of copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate?
copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate has a molecular weight of 643.02 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(1,10-phenanthroline);propane-1,3-diol;selenate is sourced from PubChem (CID 139050964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).