ethane;[3-(3-phenylphenyl)phenyl]boronic acid

C20H21BO2 — CID 143904580

IUPACethane;[3-(3-phenylphenyl)phenyl]boronic acid
SMILESCC.OB(O)c1cccc(-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C18H15BO2.C2H6/c20-19(21)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14;1-2/h1-13,20-21H;1-2H3
InChIKeyIMSPHXRJAGZVCB-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.73
Rot. Bonds3

About ethane;[3-(3-phenylphenyl)phenyl]boronic acid

ethane;[3-(3-phenylphenyl)phenyl]boronic acid (PubChem CID 143904580) has the molecular formula C20H21BO2 and a molecular weight of 304.20 g/mol. Its IUPAC name is ethane;[3-(3-phenylphenyl)phenyl]boronic acid.

Molecular Properties

Compound Nameethane;[3-(3-phenylphenyl)phenyl]boronic acid
PubChem CID143904580
Molecular FormulaC20H21BO2
Molecular Weight304.20 g/mol
Exact Mass304.16
IUPAC Nameethane;[3-(3-phenylphenyl)phenyl]boronic acid
SMILESCC.OB(O)c1cccc(-c2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C18H15BO2.C2H6/c20-19(21)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14;1-2/h1-13,20-21H;1-2H3
InChIKeyIMSPHXRJAGZVCB-UHFFFAOYSA-N
XLogP3.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-phenylphenyl)phenyl]boronic acid
CID 71235180
bis(1,3-diphenylbenzene);ethane
CID 144938975
dimethyl-(3-phenylphenyl)borane;ethane
CID 91237547
[3-[2-(2-phenylphenyl)phenyl]phenyl]boronic acid
CID 69442046
[5-(3-phenylphenyl)-3-pyridinyl]boronic acid
CID 141281758
ethane;phenylboronic acid
CID 54560949
1,3-diphenylbenzene;ethane;methane
CID 171489435
(7-phenylnaphthalen-2-yl)boronic acid
CID 58461088
4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid
CID 163457362
2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid
CID 161053380
[3-(3-methoxyphenyl)phenyl]boronic acid
CID 23005394
[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
CID 156900613

Frequently Asked Questions

What is the IUPAC name of ethane;[3-(3-phenylphenyl)phenyl]boronic acid?
The IUPAC name of ethane;[3-(3-phenylphenyl)phenyl]boronic acid (CID 143904580) is ethane;[3-(3-phenylphenyl)phenyl]boronic acid.
What is the SMILES notation for ethane;[3-(3-phenylphenyl)phenyl]boronic acid?
The canonical SMILES for ethane;[3-(3-phenylphenyl)phenyl]boronic acid is CC.OB(O)c1cccc(-c2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of ethane;[3-(3-phenylphenyl)phenyl]boronic acid?
The InChIKey is IMSPHXRJAGZVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BO2.C2H6/c20-19(21)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14;1-2/h1-13,20-21H;1-2H3.
What are the key properties of ethane;[3-(3-phenylphenyl)phenyl]boronic acid?
ethane;[3-(3-phenylphenyl)phenyl]boronic acid has a molecular weight of 304.20 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-(3-phenylphenyl)phenyl]boronic acid is sourced from PubChem (CID 143904580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).