[(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane

C31H49BSi — CID 11453968

IUPAC[(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane
SMILESC[C@@H]1[C@@H](B(C/C=C/[Si](C)(C)c2ccccc2)[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H49BSi/c1-21-26-17-23(30(26,3)4)19-28(21)32(29-20-24-18-27(22(29)2)31(24,5)6)15-12-16-33(7,8)25-13-10-9-11-14-25/h9-14,16,21-24,26-29H,15,17-20H2,1-8H3/b16-12+/t21-,22-,23+,24+,26-,27-,28-,29-/m0/s1
InChIKeyWRAKNHHYOTVUDL-WNNPNDOHSA-N
MW460.63 g/mol
LogP8.34
Rot. Bonds6

About [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane

[(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane (PubChem CID 11453968) has the molecular formula C31H49BSi and a molecular weight of 460.63 g/mol. Its IUPAC name is [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane.

Molecular Properties

Compound Name[(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane
PubChem CID11453968
Molecular FormulaC31H49BSi
Molecular Weight460.63 g/mol
Exact Mass460.37
IUPAC Name[(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane
SMILESC[C@@H]1[C@@H](B(C/C=C/[Si](C)(C)c2ccccc2)[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H49BSi/c1-21-26-17-23(30(26,3)4)19-28(21)32(29-20-24-18-27(22(29)2)31(24,5)6)15-12-16-33(7,8)25-13-10-9-11-14-25/h9-14,16,21-24,26-29H,15,17-20H2,1-8H3/b16-12+/t21-,22-,23+,24+,26-,27-,28-,29-/m0/s1
InChIKeyWRAKNHHYOTVUDL-WNNPNDOHSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.34
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

[(E)-2-(1-adamantyl)ethenyl]-dimethyl-phenylsilane
CID 11403732
1-Adamantyl-dimethyl-phenylsilane
CID 13303229
(1S,2R,3R,5R)-3-[[(1S,2R,3R,5R)-6,6-dimethyl-2-(phenylselanylmethyl)-3-bicyclo[3.1.1]heptanyl]diselanyl]-6,6-dimethyl-2-(phenylselanylmethyl)bicyclo[3.1.1]heptane
CID 102295008
1-[3,5-(Dimethylsilyl)phenyl]adamantane
CID 129851516
CID 135049026
CID 135049026
[3,5-Bis(3-cyclohexyl-1-bicyclo[1.1.1]pentanyl)phenyl]-trimethylsilane
CID 10742048
CID 57589435
CID 57589435
3,4,4,5,6,6,8,9,10,11,11,12-Dodecamethyl-7,9-diphenylhexacyclo[6.4.0.01,10.02,5.02,7.03,12]dodecane
CID 58652261
CID 58704504
CID 58704504
2-[1-(1-Adamantyl)-2-phenyl-2-adamantyl]ethynyl-trimethylsilane
CID 68811575
CID 69448658
CID 69448658
(4-Ethenylphenyl)-dimethyl-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)silane
CID 69448659

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane?
The IUPAC name of [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane (CID 11453968) is [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane.
What is the SMILES notation for [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane?
The canonical SMILES for [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane is C[C@@H]1[C@@H](B(C/C=C/[Si](C)(C)c2ccccc2)[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane?
The InChIKey is WRAKNHHYOTVUDL-WNNPNDOHSA-N. The full InChI is InChI=1S/C31H49BSi/c1-21-26-17-23(30(26,3)4)19-28(21)32(29-20-24-18-27(22(29)2)31(24,5)6)15-12-16-33(7,8)25-13-10-9-11-14-25/h9-14,16,21-24,26-29H,15,17-20H2,1-8H3/b16-12+/t21-,22-,23+,24+,26-,27-,28-,29-/m0/s1.
What are the key properties of [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane?
[(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane has a molecular weight of 460.63 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[bis[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]boranyl]prop-1-enyl]-dimethyl-phenylsilane is sourced from PubChem (CID 11453968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).