molecular hydrogen;tri(butan-2-yl)borane

C12H29B — CID 173217286

IUPACmolecular hydrogen;tri(butan-2-yl)borane
SMILESCCC(C)B(C(C)CC)C(C)CC.[H][H]
InChIInChI=1S/C12H27B.H2/c1-7-10(4)13(11(5)8-2)12(6)9-3;/h10-12H,7-9H2,1-6H3;1H
InChIKeyIFPFLTLYYOEEDB-UHFFFAOYSA-N
MW184.18 g/mol
LogP5.13
Rot. Bonds6

About molecular hydrogen;tri(butan-2-yl)borane

molecular hydrogen;tri(butan-2-yl)borane (PubChem CID 173217286) has the molecular formula C12H29B and a molecular weight of 184.18 g/mol. Its IUPAC name is molecular hydrogen;tri(butan-2-yl)borane.

Molecular Properties

Compound Namemolecular hydrogen;tri(butan-2-yl)borane
PubChem CID173217286
Molecular FormulaC12H29B
Molecular Weight184.18 g/mol
Exact Mass184.24
IUPAC Namemolecular hydrogen;tri(butan-2-yl)borane
SMILESCCC(C)B(C(C)CC)C(C)CC.[H][H]
InChIInChI=1S/C12H27B.H2/c1-7-10(4)13(11(5)8-2)12(6)9-3;/h10-12H,7-9H2,1-6H3;1H
InChIKeyIFPFLTLYYOEEDB-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.18
LogP ≤ 55.13
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 molecular hydrogen;tri(butan-2-yl)borane?
The IUPAC name of molecular hydrogen;tri(butan-2-yl)borane (CID 173217286) is molecular hydrogen;tri(butan-2-yl)borane.
What is the SMILES notation for molecular hydrogen;tri(butan-2-yl)borane?
The canonical SMILES for molecular hydrogen;tri(butan-2-yl)borane is CCC(C)B(C(C)CC)C(C)CC.[H][H].
What is the InChIKey of molecular hydrogen;tri(butan-2-yl)borane?
The InChIKey is IFPFLTLYYOEEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27B.H2/c1-7-10(4)13(11(5)8-2)12(6)9-3;/h10-12H,7-9H2,1-6H3;1H.
What are the key properties of molecular hydrogen;tri(butan-2-yl)borane?
molecular hydrogen;tri(butan-2-yl)borane has a molecular weight of 184.18 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;tri(butan-2-yl)borane is sourced from PubChem (CID 173217286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).