bromo-(2,3-dihexylnon-2-enyl)-hexylborane

C27H54BBr — CID 135048551

IUPACbromo-(2,3-dihexylnon-2-enyl)-hexylborane
SMILESCCCCCCB(Br)CC(CCCCCC)=C(CCCCCC)CCCCCC
InChIInChI=1S/C27H54BBr/c1-5-9-13-17-21-26(22-18-14-10-6-2)27(23-19-15-11-7-3)25-28(29)24-20-16-12-8-4/h5-25H2,1-4H3
InChIKeyMATTZSPSOJFPHY-UHFFFAOYSA-N
MW469.45 g/mol
LogP11.16
Rot. Bonds22

About bromo-(2,3-dihexylnon-2-enyl)-hexylborane

bromo-(2,3-dihexylnon-2-enyl)-hexylborane (PubChem CID 135048551) has the molecular formula C27H54BBr and a molecular weight of 469.45 g/mol. Its IUPAC name is bromo-(2,3-dihexylnon-2-enyl)-hexylborane.

Molecular Properties

Compound Namebromo-(2,3-dihexylnon-2-enyl)-hexylborane
PubChem CID135048551
Molecular FormulaC27H54BBr
Molecular Weight469.45 g/mol
Exact Mass468.35
IUPAC Namebromo-(2,3-dihexylnon-2-enyl)-hexylborane
SMILESCCCCCCB(Br)CC(CCCCCC)=C(CCCCCC)CCCCCC
InChIInChI=1S/C27H54BBr/c1-5-9-13-17-21-26(22-18-14-10-6-2)27(23-19-15-11-7-3)25-28(29)24-20-16-12-8-4/h5-25H2,1-4H3
InChIKeyMATTZSPSOJFPHY-UHFFFAOYSA-N
XLogP11.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromo-(2,3-dihexylnon-2-enyl)-hexylborane?
The IUPAC name of bromo-(2,3-dihexylnon-2-enyl)-hexylborane (CID 135048551) is bromo-(2,3-dihexylnon-2-enyl)-hexylborane.
What is the SMILES notation for bromo-(2,3-dihexylnon-2-enyl)-hexylborane?
The canonical SMILES for bromo-(2,3-dihexylnon-2-enyl)-hexylborane is CCCCCCB(Br)CC(CCCCCC)=C(CCCCCC)CCCCCC.
What is the InChIKey of bromo-(2,3-dihexylnon-2-enyl)-hexylborane?
The InChIKey is MATTZSPSOJFPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54BBr/c1-5-9-13-17-21-26(22-18-14-10-6-2)27(23-19-15-11-7-3)25-28(29)24-20-16-12-8-4/h5-25H2,1-4H3.
What are the key properties of bromo-(2,3-dihexylnon-2-enyl)-hexylborane?
bromo-(2,3-dihexylnon-2-enyl)-hexylborane has a molecular weight of 469.45 g/mol, XLogP of 11.16, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(2,3-dihexylnon-2-enyl)-hexylborane is sourced from PubChem (CID 135048551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).