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

C20H34BCl — CID 4076588

IUPACchloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESCC1C(B(Cl)C2CC3CC(C2C)C3(C)C)CC2CC1C2(C)C
InChIInChI=1S/C20H34BCl/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
InChIKeyPSEHHVRCDVOTID-UHFFFAOYSA-N
MW320.76 g/mol
LogP6.36
Rot. Bonds2

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

chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (PubChem CID 4076588) has the molecular formula C20H34BCl and a molecular weight of 320.76 g/mol. Its IUPAC name is chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.

Molecular Properties

Compound Namechloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
PubChem CID4076588
Molecular FormulaC20H34BCl
Molecular Weight320.76 g/mol
Exact Mass320.24
IUPAC Namechloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESCC1C(B(Cl)C2CC3CC(C2C)C3(C)C)CC2CC1C2(C)C
InChIInChI=1S/C20H34BCl/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
InChIKeyPSEHHVRCDVOTID-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.76
LogP ≤ 56.36
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 chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The IUPAC name of chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (CID 4076588) is chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.
What is the SMILES notation for chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The canonical SMILES for chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is CC1C(B(Cl)C2CC3CC(C2C)C3(C)C)CC2CC1C2(C)C.
What is the InChIKey of chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The InChIKey is PSEHHVRCDVOTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BCl/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 chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane has a molecular weight of 320.76 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is sourced from PubChem (CID 4076588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).