barium(2+);bis(3,4,5-trihydroxyselenobenzate)

C14H10BaO8Se2 — CID 137176414

IUPACbarium(2+);bis(3,4,5-trihydroxyselenobenzate)
SMILES[Ba+2].[O-]C(=[Se])c1cc(O)c(O)c(O)c1.[O-]C(=[Se])c1cc(O)c(O)c(O)c1
InChIInChI=1S/2C7H6O4Se.Ba/c2*8-4-1-3(7(11)12)2-5(9)6(4)10;/h2*1-2,8-10H,(H,11,12);/q;;+2/p-2
InChIKeyCFUGOZGAIPGGSI-UHFFFAOYSA-L
MW601.47 g/mol
LogP-2.76
Rot. Bonds2

About barium(2+);bis(3,4,5-trihydroxyselenobenzate)

barium(2+);bis(3,4,5-trihydroxyselenobenzate) (PubChem CID 137176414) has the molecular formula C14H10BaO8Se2 and a molecular weight of 601.47 g/mol. Its IUPAC name is barium(2+);bis(3,4,5-trihydroxyselenobenzate).

Molecular Properties

Compound Namebarium(2+);bis(3,4,5-trihydroxyselenobenzate)
PubChem CID137176414
Molecular FormulaC14H10BaO8Se2
Molecular Weight601.47 g/mol
Exact Mass603.78
IUPAC Namebarium(2+);bis(3,4,5-trihydroxyselenobenzate)
SMILES[Ba+2].[O-]C(=[Se])c1cc(O)c(O)c(O)c1.[O-]C(=[Se])c1cc(O)c(O)c(O)c1
InChIInChI=1S/2C7H6O4Se.Ba/c2*8-4-1-3(7(11)12)2-5(9)6(4)10;/h2*1-2,8-10H,(H,11,12);/q;;+2/p-2
InChIKeyCFUGOZGAIPGGSI-UHFFFAOYSA-L
XLogP-2.76
TPSA167.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.47
LogP ≤ 5-2.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,4,5-trihydroxyselenobenzate)?
The IUPAC name of barium(2+);bis(3,4,5-trihydroxyselenobenzate) (CID 137176414) is barium(2+);bis(3,4,5-trihydroxyselenobenzate).
What is the SMILES notation for barium(2+);bis(3,4,5-trihydroxyselenobenzate)?
The canonical SMILES for barium(2+);bis(3,4,5-trihydroxyselenobenzate) is [Ba+2].[O-]C(=[Se])c1cc(O)c(O)c(O)c1.[O-]C(=[Se])c1cc(O)c(O)c(O)c1.
What is the InChIKey of barium(2+);bis(3,4,5-trihydroxyselenobenzate)?
The InChIKey is CFUGOZGAIPGGSI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O4Se.Ba/c2*8-4-1-3(7(11)12)2-5(9)6(4)10;/h2*1-2,8-10H,(H,11,12);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,4,5-trihydroxyselenobenzate)?
barium(2+);bis(3,4,5-trihydroxyselenobenzate) has a molecular weight of 601.47 g/mol, XLogP of -2.76, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(3,4,5-trihydroxyselenobenzate) is sourced from PubChem (CID 137176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).