tris(2-methylpentyl)borane

C18H39B — CID 10061453

IUPACtris(2-methylpentyl)borane
SMILESCCCC(C)CB(CC(C)CCC)CC(C)CCC
InChIInChI=1S/C18H39B/c1-7-10-16(4)13-19(14-17(5)11-8-2)15-18(6)12-9-3/h16-18H,7-15H2,1-6H3
InChIKeyFYSSTHKNVMCAFJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP6.79
Rot. Bonds12

About tris(2-methylpentyl)borane

tris(2-methylpentyl)borane (PubChem CID 10061453) has the molecular formula C18H39B and a molecular weight of 266.32 g/mol. Its IUPAC name is tris(2-methylpentyl)borane.

Molecular Properties

Compound Nametris(2-methylpentyl)borane
PubChem CID10061453
Molecular FormulaC18H39B
Molecular Weight266.32 g/mol
Exact Mass266.31
IUPAC Nametris(2-methylpentyl)borane
SMILESCCCC(C)CB(CC(C)CCC)CC(C)CCC
InChIInChI=1S/C18H39B/c1-7-10-16(4)13-19(14-17(5)11-8-2)15-18(6)12-9-3/h16-18H,7-15H2,1-6H3
InChIKeyFYSSTHKNVMCAFJ-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.32
LogP ≤ 56.79
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-methylpentyl)borane?
The IUPAC name of tris(2-methylpentyl)borane (CID 10061453) is tris(2-methylpentyl)borane.
What is the SMILES notation for tris(2-methylpentyl)borane?
The canonical SMILES for tris(2-methylpentyl)borane is CCCC(C)CB(CC(C)CCC)CC(C)CCC.
What is the InChIKey of tris(2-methylpentyl)borane?
The InChIKey is FYSSTHKNVMCAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39B/c1-7-10-16(4)13-19(14-17(5)11-8-2)15-18(6)12-9-3/h16-18H,7-15H2,1-6H3.
What are the key properties of tris(2-methylpentyl)borane?
tris(2-methylpentyl)borane has a molecular weight of 266.32 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpentyl)borane is sourced from PubChem (CID 10061453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).