4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol

C26H29BO3 — CID 57292416

IUPAC4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESC=CC1=CC(B2OC(C)(C)C(C)(C)O2)(c2ccccc2)C(O)(c2ccccc2)C=C1
InChIInChI=1S/C26H29BO3/c1-6-20-17-18-26(28,22-15-11-8-12-16-22)25(19-20,21-13-9-7-10-14-21)27-29-23(2,3)24(4,5)30-27/h6-19,28H,1H2,2-5H3
InChIKeyIWFYYRIUDKBEGY-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.13
Rot. Bonds4

About 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol

4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol (PubChem CID 57292416) has the molecular formula C26H29BO3 and a molecular weight of 400.33 g/mol. Its IUPAC name is 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
PubChem CID57292416
Molecular FormulaC26H29BO3
Molecular Weight400.33 g/mol
Exact Mass400.22
IUPAC Name4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
SMILESC=CC1=CC(B2OC(C)(C)C(C)(C)O2)(c2ccccc2)C(O)(c2ccccc2)C=C1
InChIInChI=1S/C26H29BO3/c1-6-20-17-18-26(28,22-15-11-8-12-16-22)25(19-20,21-13-9-7-10-14-21)27-29-23(2,3)24(4,5)30-27/h6-19,28H,1H2,2-5H3
InChIKeyIWFYYRIUDKBEGY-UHFFFAOYSA-N
XLogP5.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(9-phenylfluoren-9-yl)-1,3,2-dioxaborolane
CID 176734595
(1E,4E)-2-methyl-1,5-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,4-dien-3-ol
CID 177392996
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
4,4,5,5-tetramethyl-2-[(Z)-2-methyl-3-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 102483613
2,2-dimethyl-3-phenyloxetan-3-ol
CID 121217401
1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane
CID 178075043
4,4,5,5-tetramethyl-2-[3-(1-phenylcyclopropyl)-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510813
(2S)-2-methyl-2-phenyloxirane
CID 11629614
(3R,5R,6R)-3,9-ditert-butyl-6-phenyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-ol
CID 135012919
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
N-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 123292561
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol (CID 57292416) is 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol is C=CC1=CC(B2OC(C)(C)C(C)(C)O2)(c2ccccc2)C(O)(c2ccccc2)C=C1.
What is the InChIKey of 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
The InChIKey is IWFYYRIUDKBEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BO3/c1-6-20-17-18-26(28,22-15-11-8-12-16-22)25(19-20,21-13-9-7-10-14-21)27-29-23(2,3)24(4,5)30-27/h6-19,28H,1H2,2-5H3.
What are the key properties of 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol?
4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol has a molecular weight of 400.33 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1,6-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 57292416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).