tritert-butylborane

C12H27B — CID 12716805

IUPACtritert-butylborane
SMILESCC(C)(C)B(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H27B/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3
InChIKeyHWWBSHOPAPTOMP-UHFFFAOYSA-N
MW182.16 g/mol
LogP4.88
Rot. Bonds

About tritert-butylborane

tritert-butylborane (PubChem CID 12716805) has the molecular formula C12H27B and a molecular weight of 182.16 g/mol. Its IUPAC name is tritert-butylborane.

Molecular Properties

Compound Nametritert-butylborane
PubChem CID12716805
Molecular FormulaC12H27B
Molecular Weight182.16 g/mol
Exact Mass182.22
IUPAC Nametritert-butylborane
SMILESCC(C)(C)B(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H27B/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3
InChIKeyHWWBSHOPAPTOMP-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.16
LogP ≤ 54.88
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 tritert-butylborane?
The IUPAC name of tritert-butylborane (CID 12716805) is tritert-butylborane.
What is the SMILES notation for tritert-butylborane?
The canonical SMILES for tritert-butylborane is CC(C)(C)B(C(C)(C)C)C(C)(C)C.
What is the InChIKey of tritert-butylborane?
The InChIKey is HWWBSHOPAPTOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27B/c1-10(2,3)13(11(4,5)6)12(7,8)9/h1-9H3.
What are the key properties of tritert-butylborane?
tritert-butylborane has a molecular weight of 182.16 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butylborane is sourced from PubChem (CID 12716805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).