2-hydroxy-3,4,5,5-tetraphenyloxaborole

C27H21BO2 — CID 171341449

IUPAC2-hydroxy-3,4,5,5-tetraphenyloxaborole
SMILESOB1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C27H21BO2/c29-28-26(22-15-7-2-8-16-22)25(21-13-5-1-6-14-21)27(30-28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,29H
InChIKeyOWMWWVLOFPOWNO-UHFFFAOYSA-N
MW388.28 g/mol
LogP5.59
Rot. Bonds4

About 2-hydroxy-3,4,5,5-tetraphenyloxaborole

2-hydroxy-3,4,5,5-tetraphenyloxaborole (PubChem CID 171341449) has the molecular formula C27H21BO2 and a molecular weight of 388.28 g/mol. Its IUPAC name is 2-hydroxy-3,4,5,5-tetraphenyloxaborole.

Molecular Properties

Compound Name2-hydroxy-3,4,5,5-tetraphenyloxaborole
PubChem CID171341449
Molecular FormulaC27H21BO2
Molecular Weight388.28 g/mol
Exact Mass388.16
IUPAC Name2-hydroxy-3,4,5,5-tetraphenyloxaborole
SMILESOB1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C27H21BO2/c29-28-26(22-15-7-2-8-16-22)25(21-13-5-1-6-14-21)27(30-28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,29H
InChIKeyOWMWWVLOFPOWNO-UHFFFAOYSA-N
XLogP5.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.28
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-methyl-1,3-diphenylcycloprop-2-ene-1-carboxylic acid
CID 71418523
4-hydroxy-2-methyl-3,4-diphenylcyclobut-2-en-1-one
CID 10444794
6-(2,5-difluorophenyl)-5-hydroxy-7-phenyl-4-oxa-5-boraspiro[2.4]hept-6-ene
CID 90459510
(1S,5R)-1,3,5,6,7-pentakis-phenyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 10929217
3,6-dimethyl-2,3a,5,6a-tetraphenylfuro[3,2-b]furan
CID 15650118
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
N,N-dimethyl-1,2,3-triphenylcycloprop-2-en-1-amine
CID 616519
2,2,3-triphenylpyran
CID 69120623
(5S)-3,4-dihydroxy-5-phenyl-5-(4-phenylphenyl)furan-2-one
CID 139914960
(1R,4S,5R,8S)-9,10,11,12-tetraphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene
CID 177493569
(1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 11699339

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4,5,5-tetraphenyloxaborole?
The IUPAC name of 2-hydroxy-3,4,5,5-tetraphenyloxaborole (CID 171341449) is 2-hydroxy-3,4,5,5-tetraphenyloxaborole.
What is the SMILES notation for 2-hydroxy-3,4,5,5-tetraphenyloxaborole?
The canonical SMILES for 2-hydroxy-3,4,5,5-tetraphenyloxaborole is OB1OC(c2ccccc2)(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 2-hydroxy-3,4,5,5-tetraphenyloxaborole?
The InChIKey is OWMWWVLOFPOWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BO2/c29-28-26(22-15-7-2-8-16-22)25(21-13-5-1-6-14-21)27(30-28,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,29H.
What are the key properties of 2-hydroxy-3,4,5,5-tetraphenyloxaborole?
2-hydroxy-3,4,5,5-tetraphenyloxaborole has a molecular weight of 388.28 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4,5,5-tetraphenyloxaborole is sourced from PubChem (CID 171341449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).