[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid

C22H21BO2 — CID 141350757

IUPAC[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid
SMILESCc1ccc(C(=Cc2ccc(B(O)O)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21BO2/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)15-18-7-13-21(14-8-18)23(24)25/h3-15,24-25H,1-2H3
InChIKeyJRXABGAIYKPAKP-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.57
Rot. Bonds4

About [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid

[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid (PubChem CID 141350757) has the molecular formula C22H21BO2 and a molecular weight of 328.22 g/mol. Its IUPAC name is [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid
PubChem CID141350757
Molecular FormulaC22H21BO2
Molecular Weight328.22 g/mol
Exact Mass328.16
IUPAC Name[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid
SMILESCc1ccc(C(=Cc2ccc(B(O)O)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H21BO2/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)15-18-7-13-21(14-8-18)23(24)25/h3-15,24-25H,1-2H3
InChIKeyJRXABGAIYKPAKP-UHFFFAOYSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
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

N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
N-[4-[2,2-bis(4-chlorophenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 71096918
1-[(Z)-2-[3,5-bis[2,2-bis(4-methylphenyl)ethenyl]phenyl]ethenyl]-3,5-bis[2,2-bis(4-methylphenyl)ethenyl]benzene
CID 163829101
(4-methylphenyl)boronic acid;sulfur monoxide
CID 177162052
N-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 54214278
tetrakis[4-[2-[4-(4-methylphenyl)phenyl]-1-phenylethenyl]phenyl]germane
CID 154407148
4-[(E)-2-(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]aniline
CID 122467021
4-(N-[4-[2-(4-methylphenyl)-2-phenylethenyl]phenyl]anilino)benzaldehyde
CID 59080163
1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
N-[4-(2,2-diphenylethenyl)phenyl]-N,4-dimethylaniline
CID 14549602

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid?
The IUPAC name of [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid (CID 141350757) is [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid?
The canonical SMILES for [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid is Cc1ccc(C(=Cc2ccc(B(O)O)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid?
The InChIKey is JRXABGAIYKPAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO2/c1-16-3-9-19(10-4-16)22(20-11-5-17(2)6-12-20)15-18-7-13-21(14-8-18)23(24)25/h3-15,24-25H,1-2H3.
What are the key properties of [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid?
[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid has a molecular weight of 328.22 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]boronic acid is sourced from PubChem (CID 141350757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).