propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane

C23H37B — CID 123940656

IUPACpropa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESC=C=CB(C1CC2CC(C1C)C2(C)C)C1CC2CC(C1C)C2(C)C
InChIInChI=1S/C23H37B/c1-8-9-24(20-12-16-10-18(14(20)2)22(16,4)5)21-13-17-11-19(15(21)3)23(17,6)7/h9,14-21H,1,10-13H2,2-7H3
InChIKeyVMEXZHBVGHPASD-UHFFFAOYSA-N
MW324.36 g/mol
LogP6.51
Rot. Bonds3

About propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane

propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (PubChem CID 123940656) has the molecular formula C23H37B and a molecular weight of 324.36 g/mol. Its IUPAC name is propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.

Molecular Properties

Compound Namepropa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
PubChem CID123940656
Molecular FormulaC23H37B
Molecular Weight324.36 g/mol
Exact Mass324.30
IUPAC Namepropa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane
SMILESC=C=CB(C1CC2CC(C1C)C2(C)C)C1CC2CC(C1C)C2(C)C
InChIInChI=1S/C23H37B/c1-8-9-24(20-12-16-10-18(14(20)2)22(16,4)5)21-13-17-11-19(15(21)3)23(17,6)7/h9,14-21H,1,10-13H2,2-7H3
InChIKeyVMEXZHBVGHPASD-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.36
LogP ≤ 56.51
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

dimethyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 162405466
prop-2-enyl-bis[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 11301827
methoxy-[(1S,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 124762137
dibromo-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane;methylsulfanylmethane
CID 11383101
methyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 10935472
3-methylbutan-2-yl-bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 135048539
[(Z)-3-chloroprop-2-enyl]-bis[(1S,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 100920086
[(E)-3-chloroprop-2-enyl]-bis[(1S,2S,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 100967633
chloro-[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,3R)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 90207888
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
cyclohexyl-methoxy-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 131843452
hexyl-octyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 134906549

Frequently Asked Questions

What is the IUPAC name of propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The IUPAC name of propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane (CID 123940656) is propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane.
What is the SMILES notation for propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The canonical SMILES for propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is C=C=CB(C1CC2CC(C1C)C2(C)C)C1CC2CC(C1C)C2(C)C.
What is the InChIKey of propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
The InChIKey is VMEXZHBVGHPASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37B/c1-8-9-24(20-12-16-10-18(14(20)2)22(16,4)5)21-13-17-11-19(15(21)3)23(17,6)7/h9,14-21H,1,10-13H2,2-7H3.
What are the key properties of propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane?
propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane has a molecular weight of 324.36 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for propa-1,2-dienyl-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)borane is sourced from PubChem (CID 123940656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).