4,4-dibutyl-1-phenylborinane

C19H31B — CID 151582381

IUPAC4,4-dibutyl-1-phenylborinane
SMILESCCCCC1(CCCC)CCB(c2ccccc2)CC1
InChIInChI=1S/C19H31B/c1-3-5-12-19(13-6-4-2)14-16-20(17-15-19)18-10-8-7-9-11-18/h7-11H,3-6,12-17H2,1-2H3
InChIKeyQGTROJMIUZQKMF-UHFFFAOYSA-N
MW270.27 g/mol
LogP5.55
Rot. Bonds7

About 4,4-dibutyl-1-phenylborinane

4,4-dibutyl-1-phenylborinane (PubChem CID 151582381) has the molecular formula C19H31B and a molecular weight of 270.27 g/mol. Its IUPAC name is 4,4-dibutyl-1-phenylborinane.

Molecular Properties

Compound Name4,4-dibutyl-1-phenylborinane
PubChem CID151582381
Molecular FormulaC19H31B
Molecular Weight270.27 g/mol
Exact Mass270.25
IUPAC Name4,4-dibutyl-1-phenylborinane
SMILESCCCCC1(CCCC)CCB(c2ccccc2)CC1
InChIInChI=1S/C19H31B/c1-3-5-12-19(13-6-4-2)14-16-20(17-15-19)18-10-8-7-9-11-18/h7-11H,3-6,12-17H2,1-2H3
InChIKeyQGTROJMIUZQKMF-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.27
LogP ≤ 55.55
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 4,4-dibutyl-1-phenylborinane?
The IUPAC name of 4,4-dibutyl-1-phenylborinane (CID 151582381) is 4,4-dibutyl-1-phenylborinane.
What is the SMILES notation for 4,4-dibutyl-1-phenylborinane?
The canonical SMILES for 4,4-dibutyl-1-phenylborinane is CCCCC1(CCCC)CCB(c2ccccc2)CC1.
What is the InChIKey of 4,4-dibutyl-1-phenylborinane?
The InChIKey is QGTROJMIUZQKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31B/c1-3-5-12-19(13-6-4-2)14-16-20(17-15-19)18-10-8-7-9-11-18/h7-11H,3-6,12-17H2,1-2H3.
What are the key properties of 4,4-dibutyl-1-phenylborinane?
4,4-dibutyl-1-phenylborinane has a molecular weight of 270.27 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibutyl-1-phenylborinane is sourced from PubChem (CID 151582381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).