4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane

C17H37B — CID 86231745

IUPAC4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane
SMILESCC(CC(C)(C)C)B(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C17H37B/c1-12(2)15(6)18(16(7)13(3)4)14(5)11-17(8,9)10/h12-16H,11H2,1-10H3
InChIKeyQAZQNXSSJUWDHQ-UHFFFAOYSA-N
MW252.29 g/mol
LogP6.40
Rot. Bonds6

About 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane

4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane (PubChem CID 86231745) has the molecular formula C17H37B and a molecular weight of 252.29 g/mol. Its IUPAC name is 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane.

Molecular Properties

Compound Name4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane
PubChem CID86231745
Molecular FormulaC17H37B
Molecular Weight252.29 g/mol
Exact Mass252.30
IUPAC Name4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane
SMILESCC(CC(C)(C)C)B(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C17H37B/c1-12(2)15(6)18(16(7)13(3)4)14(5)11-17(8,9)10/h12-16H,11H2,1-10H3
InChIKeyQAZQNXSSJUWDHQ-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.29
LogP ≤ 56.40
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-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane?
The IUPAC name of 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane (CID 86231745) is 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane.
What is the SMILES notation for 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane?
The canonical SMILES for 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane is CC(CC(C)(C)C)B(C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane?
The InChIKey is QAZQNXSSJUWDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37B/c1-12(2)15(6)18(16(7)13(3)4)14(5)11-17(8,9)10/h12-16H,11H2,1-10H3.
What are the key properties of 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane?
4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane has a molecular weight of 252.29 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentan-2-yl-bis(3-methylbutan-2-yl)borane is sourced from PubChem (CID 86231745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).