2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane

C19H24BO2- — CID 122363453

IUPAC2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane
SMILESCC1(C)O[B-](Cc2ccccc2)(c2ccccc2)OC1(C)C
InChIInChI=1S/C19H24BO2/c1-18(2)19(3,4)22-20(21-18,17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14H,15H2,1-4H3/q-1
InChIKeyXJXQQBZHPCSDER-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.72
Rot. Bonds3

About 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane

2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane (PubChem CID 122363453) has the molecular formula C19H24BO2- and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane.

Molecular Properties

Compound Name2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane
PubChem CID122363453
Molecular FormulaC19H24BO2-
Molecular Weight295.21 g/mol
Exact Mass295.19
IUPAC Name2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane
SMILESCC1(C)O[B-](Cc2ccccc2)(c2ccccc2)OC1(C)C
InChIInChI=1S/C19H24BO2/c1-18(2)19(3,4)22-20(21-18,17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14H,15H2,1-4H3/q-1
InChIKeyXJXQQBZHPCSDER-UHFFFAOYSA-N
XLogP3.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,4,5,5-pentamethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane
CID 10751693
2,2,3,3,10,10,11,11-octamethyl-6,7,13,14-tetraphenyl-1,4,9,12-tetraoxa-5,8-diboranuidadispiro[4.2.48.25]tetradeca-6,13-diene
CID 171341430
N-benzyl-4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
CID 132579515
4-phenylbutylbenzene
CID 141301927
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
1-benzyl-3-methyl-2,4-dioxabicyclo[1.1.0]butane
CID 141419517
4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane
CID 135048637
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209
2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139593259
2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169094948
dimethyl(9-phenylnonyl)azanium dichloride
CID 87468123

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane?
The IUPAC name of 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane (CID 122363453) is 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane.
What is the SMILES notation for 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane?
The canonical SMILES for 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane is CC1(C)O[B-](Cc2ccccc2)(c2ccccc2)OC1(C)C.
What is the InChIKey of 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane?
The InChIKey is XJXQQBZHPCSDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BO2/c1-18(2)19(3,4)22-20(21-18,17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14H,15H2,1-4H3/q-1.
What are the key properties of 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane?
2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane has a molecular weight of 295.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,4,5,5-tetramethyl-2-phenyl-1,3-dioxa-2-boranuidacyclopentane is sourced from PubChem (CID 122363453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).