9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane

C25H44B2 — CID 134903569

IUPAC9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane
SMILESCC(B1C2CCCC1CCC2)C(B1C2CCCC1CCC2)C1CCCCC1
InChIInChI=1S/C25H44B2/c1-19(26-21-11-5-12-22(26)14-6-13-21)25(20-9-3-2-4-10-20)27-23-15-7-16-24(27)18-8-17-23/h19-25H,2-18H2,1H3
InChIKeyMRZUJFLKEJWLTK-UHFFFAOYSA-N
MW366.25 g/mol
LogP8.53
Rot. Bonds4

About 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane

9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane (PubChem CID 134903569) has the molecular formula C25H44B2 and a molecular weight of 366.25 g/mol. Its IUPAC name is 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane
PubChem CID134903569
Molecular FormulaC25H44B2
Molecular Weight366.25 g/mol
Exact Mass366.36
IUPAC Name9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane
SMILESCC(B1C2CCCC1CCC2)C(B1C2CCCC1CCC2)C1CCCCC1
InChIInChI=1S/C25H44B2/c1-19(26-21-11-5-12-22(26)14-6-13-21)25(20-9-3-2-4-10-20)27-23-15-7-16-24(27)18-8-17-23/h19-25H,2-18H2,1H3
InChIKeyMRZUJFLKEJWLTK-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.25
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-(3,4-dimethylpentan-2-yl)-9-borabicyclo[3.3.1]nonane
CID 135048513
1-chloroethylcyclododecane
CID 66468842
methane;propan-2-ylcyclotetradecane
CID 159882779
1-cyclopentylethylcyclohexane
CID 57034702
ethane;methane;propan-2-ylcyclohexane
CID 169430642
N-[(1S)-1-cyclohexylethyl]-2-methylcyclopentan-1-amine
CID 81387266
N-[(1S)-1-cycloheptylethyl]-2-methylcyclopentan-1-amine
CID 81391283
N-[(1S)-1-cycloheptylethyl]cycloheptanamine
CID 81389840
2-deuteriopropan-2-ylcyclohexane
CID 153320252
(1-cycloheptadecyl-2-methylpropyl)cycloheptadecane
CID 123633331
2,2-dimethylpropane;propan-2-ylcyclohexane
CID 159663996
1-bromoethylcyclododecane
CID 66471074

Frequently Asked Questions

What is the IUPAC name of 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane (CID 134903569) is 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane is CC(B1C2CCCC1CCC2)C(B1C2CCCC1CCC2)C1CCCCC1.
What is the InChIKey of 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is MRZUJFLKEJWLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44B2/c1-19(26-21-11-5-12-22(26)14-6-13-21)25(20-9-3-2-4-10-20)27-23-15-7-16-24(27)18-8-17-23/h19-25H,2-18H2,1H3.
What are the key properties of 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane?
9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 366.25 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(9-borabicyclo[3.3.1]nonan-9-yl)-1-cyclohexylpropan-2-yl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 134903569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).