dibismuth;tris(nonanedioate)

C27H42Bi2O12 — CID 173224370

IUPACdibismuth;tris(nonanedioate)
SMILESO=C([O-])CCCCCCCC(=O)[O-].O=C([O-])CCCCCCCC(=O)[O-].O=C([O-])CCCCCCCC(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/3C9H16O4.2Bi/c3*10-8(11)6-4-2-1-3-5-7-9(12)13;;/h3*1-7H2,(H,10,11)(H,12,13);;/q;;;2*+3/p-6
InChIKeyGLUJXLXQLGXFPP-UHFFFAOYSA-H
MW976.58 g/mol
LogP-3.11
Rot. Bonds24

About dibismuth;tris(nonanedioate)

dibismuth;tris(nonanedioate) (PubChem CID 173224370) has the molecular formula C27H42Bi2O12 and a molecular weight of 976.58 g/mol. Its IUPAC name is dibismuth;tris(nonanedioate).

Molecular Properties

Compound Namedibismuth;tris(nonanedioate)
PubChem CID173224370
Molecular FormulaC27H42Bi2O12
Molecular Weight976.58 g/mol
Exact Mass976.23
IUPAC Namedibismuth;tris(nonanedioate)
SMILESO=C([O-])CCCCCCCC(=O)[O-].O=C([O-])CCCCCCCC(=O)[O-].O=C([O-])CCCCCCCC(=O)[O-].[Bi+3].[Bi+3]
InChIInChI=1S/3C9H16O4.2Bi/c3*10-8(11)6-4-2-1-3-5-7-9(12)13;;/h3*1-7H2,(H,10,11)(H,12,13);;/q;;;2*+3/p-6
InChIKeyGLUJXLXQLGXFPP-UHFFFAOYSA-H
XLogP-3.11
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.58
LogP ≤ 5-3.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dibismuth;tris(nonanedioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tridecanedioate
CID 6994474
disodium;undecanedioate
CID 15107599
dipotassium;octadecanedioate
CID 141466899
calcium decanedioate
CID 11637296
decanedioate dichloride
CID 21256251
calcium heptanedioate
CID 71587031
calcium undecanedioate
CID 140969229
copper;zinc;bis(decanedioate)
CID 24880289
diazanium;decanedioate;tetrahydrate
CID 164522068
strontium hexanedioate
CID 134687758
magnesium hexanedioate
CID 24074
cadmium(2+);hexanedioate
CID 19376883

Frequently Asked Questions

What is the IUPAC name of dibismuth;tris(nonanedioate)?
The IUPAC name of dibismuth;tris(nonanedioate) (CID 173224370) is dibismuth;tris(nonanedioate).
What is the SMILES notation for dibismuth;tris(nonanedioate)?
The canonical SMILES for dibismuth;tris(nonanedioate) is O=C([O-])CCCCCCCC(=O)[O-].O=C([O-])CCCCCCCC(=O)[O-].O=C([O-])CCCCCCCC(=O)[O-].[Bi+3].[Bi+3].
What is the InChIKey of dibismuth;tris(nonanedioate)?
The InChIKey is GLUJXLXQLGXFPP-UHFFFAOYSA-H. The full InChI is InChI=1S/3C9H16O4.2Bi/c3*10-8(11)6-4-2-1-3-5-7-9(12)13;;/h3*1-7H2,(H,10,11)(H,12,13);;/q;;;2*+3/p-6.
What are the key properties of dibismuth;tris(nonanedioate)?
dibismuth;tris(nonanedioate) has a molecular weight of 976.58 g/mol, XLogP of -3.11, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibismuth;tris(nonanedioate) is sourced from PubChem (CID 173224370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).