[4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene

C36H35BF4O2 — CID 160834233

IUPAC[4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene
SMILESCCCc1ccc(-c2ccc(B(O)O)cc2)cc1.CCCc1ccc(-c2ccc(C3=CC=CC(F)(F)C3(F)F)cc2)cc1
InChIInChI=1S/C21H18F4.C15H17BO2/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)19-5-3-14-20(22,23)21(19,24)25;1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h3,5-14H,2,4H2,1H3;4-11,17-18H,2-3H2,1H3
InChIKeySHEWWPXWGPUJDO-UHFFFAOYSA-N
MW586.48 g/mol
LogP8.52
Rot. Bonds8

About [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene

[4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene (PubChem CID 160834233) has the molecular formula C36H35BF4O2 and a molecular weight of 586.48 g/mol. Its IUPAC name is [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name[4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene
PubChem CID160834233
Molecular FormulaC36H35BF4O2
Molecular Weight586.48 g/mol
Exact Mass586.27
IUPAC Name[4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene
SMILESCCCc1ccc(-c2ccc(B(O)O)cc2)cc1.CCCc1ccc(-c2ccc(C3=CC=CC(F)(F)C3(F)F)cc2)cc1
InChIInChI=1S/C21H18F4.C15H17BO2/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)19-5-3-14-20(22,23)21(19,24)25;1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h3,5-14H,2,4H2,1H3;4-11,17-18H,2-3H2,1H3
InChIKeySHEWWPXWGPUJDO-UHFFFAOYSA-N
XLogP8.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-fluoro-2-(4-propylphenyl)cyclohexa-2,4-dien-1-yl]boronic acid
CID 154506321
5,5,6,6-tetrafluoro-1-propyl-4-[5,5,6,6-tetrafluoro-4-(4-propylphenyl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene
CID 121476289
(2-ethylphenyl)boronic acid;(4-propylphenyl)boronic acid
CID 159769329
5,5,6,6-tetrafluoro-1-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]cyclohexa-1,3-diene
CID 121476355
ethane;1-ethyl-4-(4-propylphenyl)benzene
CID 142388235
[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid
CID 151882628
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
1-ethyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 58975771
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
1-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006
N-[[4-(4-propylphenyl)phenyl]methyl]ethanamine
CID 63424945
[4-(2-propylphenyl)phenyl]boronic acid
CID 141105485

Frequently Asked Questions

What is the IUPAC name of [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene?
The IUPAC name of [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene (CID 160834233) is [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene.
What is the SMILES notation for [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene?
The canonical SMILES for [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene is CCCc1ccc(-c2ccc(B(O)O)cc2)cc1.CCCc1ccc(-c2ccc(C3=CC=CC(F)(F)C3(F)F)cc2)cc1.
What is the InChIKey of [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene?
The InChIKey is SHEWWPXWGPUJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4.C15H17BO2/c1-2-4-15-6-8-16(9-7-15)17-10-12-18(13-11-17)19-5-3-14-20(22,23)21(19,24)25;1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17)18/h3,5-14H,2,4H2,1H3;4-11,17-18H,2-3H2,1H3.
What are the key properties of [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene?
[4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene has a molecular weight of 586.48 g/mol, XLogP of 8.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylphenyl)phenyl]boronic acid;5,5,6,6-tetrafluoro-1-[4-(4-propylphenyl)phenyl]cyclohexa-1,3-diene is sourced from PubChem (CID 160834233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).