propane;triiodoborane

C3H8BI3 — CID 90847751

IUPACpropane;triiodoborane
SMILESCCC.IB(I)I
InChIInChI=1S/C3H8.BI3/c1-3-2;2-1(3)4/h3H2,1-2H3;
InChIKeyOKKSNHHHWSJVMR-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.69
Rot. Bonds

About propane;triiodoborane

propane;triiodoborane (PubChem CID 90847751) has the molecular formula C3H8BI3 and a molecular weight of 435.62 g/mol. Its IUPAC name is propane;triiodoborane.

Molecular Properties

Compound Namepropane;triiodoborane
PubChem CID90847751
Molecular FormulaC3H8BI3
Molecular Weight435.62 g/mol
Exact Mass435.79
IUPAC Namepropane;triiodoborane
SMILESCCC.IB(I)I
InChIInChI=1S/C3H8.BI3/c1-3-2;2-1(3)4/h3H2,1-2H3;
InChIKeyOKKSNHHHWSJVMR-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propane;triiodoborane?
The IUPAC name of propane;triiodoborane (CID 90847751) is propane;triiodoborane.
What is the SMILES notation for propane;triiodoborane?
The canonical SMILES for propane;triiodoborane is CCC.IB(I)I.
What is the InChIKey of propane;triiodoborane?
The InChIKey is OKKSNHHHWSJVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8.BI3/c1-3-2;2-1(3)4/h3H2,1-2H3;.
What are the key properties of propane;triiodoborane?
propane;triiodoborane has a molecular weight of 435.62 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for propane;triiodoborane is sourced from PubChem (CID 90847751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).