sodium triisopropoxyborohydride

C9H21BNaO3 — CID 23715007

IUPAC—
SMILESCC(C)O[B-](OC(C)C)OC(C)C.[Na+]
InChIInChI=1S/C9H21BO3.Na/c1-7(2)11-10(12-8(3)4)13-9(5)6;/h7-9H,1-6H3;/q-1;+1
InChIKeyNBDQALYHKDEBQT-UHFFFAOYSA-N
MW211.07 g/mol
LogP-0.75
Rot. Bonds6

About sodium triisopropoxyborohydride

sodium triisopropoxyborohydride (PubChem CID 23715007) has the molecular formula C9H21BNaO3 and a molecular weight of 211.07 g/mol.

Molecular Properties

Compound Namesodium triisopropoxyborohydride
PubChem CID23715007
Molecular FormulaC9H21BNaO3
Molecular Weight211.07 g/mol
Exact Mass211.15
IUPAC Name—
SMILESCC(C)O[B-](OC(C)C)OC(C)C.[Na+]
InChIInChI=1S/C9H21BO3.Na/c1-7(2)11-10(12-8(3)4)13-9(5)6;/h7-9H,1-6H3;/q-1;+1
InChIKeyNBDQALYHKDEBQT-UHFFFAOYSA-N
XLogP-0.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.07
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium triisopropoxyborohydride?
The IUPAC name of sodium triisopropoxyborohydride (CID 23715007) is not available.
What is the SMILES notation for sodium triisopropoxyborohydride?
The canonical SMILES for sodium triisopropoxyborohydride is CC(C)O[B-](OC(C)C)OC(C)C.[Na+].
What is the InChIKey of sodium triisopropoxyborohydride?
The InChIKey is NBDQALYHKDEBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BO3.Na/c1-7(2)11-10(12-8(3)4)13-9(5)6;/h7-9H,1-6H3;/q-1;+1.
What are the key properties of sodium triisopropoxyborohydride?
sodium triisopropoxyborohydride has a molecular weight of 211.07 g/mol, XLogP of -0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium triisopropoxyborohydride is sourced from PubChem (CID 23715007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).