bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane

C20H34BBr — CID 4303687

IUPACbromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESCC1C(B(Br)C2CC3CC(C2C)C3(C)C)CC2CC1C2(C)C
InChIInChI=1S/C20H34BBr/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3
InChIKeyFKBAVEASVZAXFW-UHFFFAOYSA-N
MW365.21 g/mol
LogP6.52
Rot. Bonds2

About bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane

bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (PubChem CID 4303687) has the molecular formula C20H34BBr and a molecular weight of 365.21 g/mol. Its IUPAC name is bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.

Molecular Properties

Compound Namebromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
PubChem CID4303687
Molecular FormulaC20H34BBr
Molecular Weight365.21 g/mol
Exact Mass364.19
IUPAC Namebromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESCC1C(B(Br)C2CC3CC(C2C)C3(C)C)CC2CC1C2(C)C
InChIInChI=1S/C20H34BBr/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3
InChIKeyFKBAVEASVZAXFW-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.21
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The IUPAC name of bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (CID 4303687) is bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.
What is the SMILES notation for bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The canonical SMILES for bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is CC1C(B(Br)C2CC3CC(C2C)C3(C)C)CC2CC1C2(C)C.
What is the InChIKey of bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The InChIKey is FKBAVEASVZAXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BBr/c1-11-15-7-13(19(15,3)4)9-17(11)21(22)18-10-14-8-16(12(18)2)20(14,5)6/h11-18H,7-10H2,1-6H3.
What are the key properties of bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane has a molecular weight of 365.21 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is sourced from PubChem (CID 4303687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).