trihexyl stiborite

C18H39O3Sb — CID 22755407

IUPACtrihexyl stiborite
SMILESCCCCCCO[Sb](OCCCCCC)OCCCCCC
InChIInChI=1S/3C6H13O.Sb/c3*1-2-3-4-5-6-7;/h3*2-6H2,1H3;/q3*-1;+3
InChIKeySDTZPDJDSPNCEJ-UHFFFAOYSA-N
MW425.27 g/mol
LogP5.76
Rot. Bonds18

About trihexyl stiborite

trihexyl stiborite (PubChem CID 22755407) has the molecular formula C18H39O3Sb and a molecular weight of 425.27 g/mol. Its IUPAC name is trihexyl stiborite.

Molecular Properties

Compound Nametrihexyl stiborite
PubChem CID22755407
Molecular FormulaC18H39O3Sb
Molecular Weight425.27 g/mol
Exact Mass424.19
IUPAC Nametrihexyl stiborite
SMILESCCCCCCO[Sb](OCCCCCC)OCCCCCC
InChIInChI=1S/3C6H13O.Sb/c3*1-2-3-4-5-6-7;/h3*2-6H2,1H3;/q3*-1;+3
InChIKeySDTZPDJDSPNCEJ-UHFFFAOYSA-N
XLogP5.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trihexyl stiborite with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trihexyl stiborite?
The IUPAC name of trihexyl stiborite (CID 22755407) is trihexyl stiborite.
What is the SMILES notation for trihexyl stiborite?
The canonical SMILES for trihexyl stiborite is CCCCCCO[Sb](OCCCCCC)OCCCCCC.
What is the InChIKey of trihexyl stiborite?
The InChIKey is SDTZPDJDSPNCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H13O.Sb/c3*1-2-3-4-5-6-7;/h3*2-6H2,1H3;/q3*-1;+3.
What are the key properties of trihexyl stiborite?
trihexyl stiborite has a molecular weight of 425.27 g/mol, XLogP of 5.76, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl stiborite is sourced from PubChem (CID 22755407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).