tris(2-methylhexyl)borane

C21H45B — CID 135048352

IUPACtris(2-methylhexyl)borane
SMILESCCCCC(C)CB(CC(C)CCCC)CC(C)CCCC
InChIInChI=1S/C21H45B/c1-7-10-13-19(4)16-22(17-20(5)14-11-8-2)18-21(6)15-12-9-3/h19-21H,7-18H2,1-6H3
InChIKeyGRXISDRCZFUBTG-UHFFFAOYSA-N
MW308.40 g/mol
LogP7.96
Rot. Bonds15

About tris(2-methylhexyl)borane

tris(2-methylhexyl)borane (PubChem CID 135048352) has the molecular formula C21H45B and a molecular weight of 308.40 g/mol. Its IUPAC name is tris(2-methylhexyl)borane.

Molecular Properties

Compound Nametris(2-methylhexyl)borane
PubChem CID135048352
Molecular FormulaC21H45B
Molecular Weight308.40 g/mol
Exact Mass308.36
IUPAC Nametris(2-methylhexyl)borane
SMILESCCCCC(C)CB(CC(C)CCCC)CC(C)CCCC
InChIInChI=1S/C21H45B/c1-7-10-13-19(4)16-22(17-20(5)14-11-8-2)18-21(6)15-12-9-3/h19-21H,7-18H2,1-6H3
InChIKeyGRXISDRCZFUBTG-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 tris(2-methylhexyl)borane?
The IUPAC name of tris(2-methylhexyl)borane (CID 135048352) is tris(2-methylhexyl)borane.
What is the SMILES notation for tris(2-methylhexyl)borane?
The canonical SMILES for tris(2-methylhexyl)borane is CCCCC(C)CB(CC(C)CCCC)CC(C)CCCC.
What is the InChIKey of tris(2-methylhexyl)borane?
The InChIKey is GRXISDRCZFUBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45B/c1-7-10-13-19(4)16-22(17-20(5)14-11-8-2)18-21(6)15-12-9-3/h19-21H,7-18H2,1-6H3.
What are the key properties of tris(2-methylhexyl)borane?
tris(2-methylhexyl)borane has a molecular weight of 308.40 g/mol, XLogP of 7.96, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylhexyl)borane is sourced from PubChem (CID 135048352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).