[2-(2-methylphenyl)phenyl] diphenyl borate

C25H21BO3 — CID 154602989

IUPAC[2-(2-methylphenyl)phenyl] diphenyl borate
SMILESCc1ccccc1-c1ccccc1OB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H21BO3/c1-20-12-8-9-17-23(20)24-18-10-11-19-25(24)29-26(27-21-13-4-2-5-14-21)28-22-15-6-3-7-16-22/h2-19H,1H3
InChIKeyMCAMVUIBERXXRQ-UHFFFAOYSA-N
MW380.25 g/mol
LogP6.18
Rot. Bonds7

About [2-(2-methylphenyl)phenyl] diphenyl borate

[2-(2-methylphenyl)phenyl] diphenyl borate (PubChem CID 154602989) has the molecular formula C25H21BO3 and a molecular weight of 380.25 g/mol. Its IUPAC name is [2-(2-methylphenyl)phenyl] diphenyl borate.

Molecular Properties

Compound Name[2-(2-methylphenyl)phenyl] diphenyl borate
PubChem CID154602989
Molecular FormulaC25H21BO3
Molecular Weight380.25 g/mol
Exact Mass380.16
IUPAC Name[2-(2-methylphenyl)phenyl] diphenyl borate
SMILESCc1ccccc1-c1ccccc1OB(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H21BO3/c1-20-12-8-9-17-23(20)24-18-10-11-19-25(24)29-26(27-21-13-4-2-5-14-21)28-22-15-6-3-7-16-22/h2-19H,1H3
InChIKeyMCAMVUIBERXXRQ-UHFFFAOYSA-N
XLogP6.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.25
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 70442081
CID 70442081
CID 69028667
CID 69028667
bis(3-methylphenyl) (4-methylphenyl) borate;(3-methylphenyl) bis(4-methylphenyl) borate;triphenyl borate;tris(4-methoxyphenyl) borate;tris(2-methylphenyl) borate
CID 158892843
bis[2-(2-methylphenyl)phenyl] oxalate
CID 70127324
ethene;1-methyl-2-(2-methylphenyl)benzene
CID 145078997
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
ethane;1-methyl-2-phenoxybenzene
CID 90950955
(2-phenylphenyl) bis(2,4,6-trimethylphenyl) borate;tetramethylazanium
CID 18795391
dimethylsilane;1-methyl-2-(2-methylphenyl)benzene
CID 162166796
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
4-methoxy-2-methyl-1-(2-methylphenyl)benzene
CID 12981832

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylphenyl)phenyl] diphenyl borate?
The IUPAC name of [2-(2-methylphenyl)phenyl] diphenyl borate (CID 154602989) is [2-(2-methylphenyl)phenyl] diphenyl borate.
What is the SMILES notation for [2-(2-methylphenyl)phenyl] diphenyl borate?
The canonical SMILES for [2-(2-methylphenyl)phenyl] diphenyl borate is Cc1ccccc1-c1ccccc1OB(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [2-(2-methylphenyl)phenyl] diphenyl borate?
The InChIKey is MCAMVUIBERXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BO3/c1-20-12-8-9-17-23(20)24-18-10-11-19-25(24)29-26(27-21-13-4-2-5-14-21)28-22-15-6-3-7-16-22/h2-19H,1H3.
What are the key properties of [2-(2-methylphenyl)phenyl] diphenyl borate?
[2-(2-methylphenyl)phenyl] diphenyl borate has a molecular weight of 380.25 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylphenyl)phenyl] diphenyl borate is sourced from PubChem (CID 154602989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).