(4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene

C23H31BO2 — CID 145266462

IUPAC(4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene
SMILESCC(C)C1=CCCC=C1.Cc1ccc(B(O)O)cc1.Cc1ccccc1
InChIInChI=1S/C9H14.C7H9BO2.C7H8/c1-8(2)9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)8(9)10;1-7-5-3-2-4-6-7/h4,6-8H,3,5H2,1-2H3;2-5,9-10H,1H3;2-6H,1H3
InChIKeyMBZKRLMTFVYGIT-UHFFFAOYSA-N
MW350.31 g/mol
LogP4.59
Rot. Bonds2

About (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene

(4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene (PubChem CID 145266462) has the molecular formula C23H31BO2 and a molecular weight of 350.31 g/mol. Its IUPAC name is (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene.

Molecular Properties

Compound Name(4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene
PubChem CID145266462
Molecular FormulaC23H31BO2
Molecular Weight350.31 g/mol
Exact Mass350.24
IUPAC Name(4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene
SMILESCC(C)C1=CCCC=C1.Cc1ccc(B(O)O)cc1.Cc1ccccc1
InChIInChI=1S/C9H14.C7H9BO2.C7H8/c1-8(2)9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)8(9)10;1-7-5-3-2-4-6-7/h4,6-8H,3,5H2,1-2H3;2-5,9-10H,1H3;2-6H,1H3
InChIKeyMBZKRLMTFVYGIT-UHFFFAOYSA-N
XLogP4.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(4-methylphenyl)boronic acid;1,4-xylene
CID 160827114
CID 159185044
CID 159185044
(2S)-2-cyclohexa-1,5-dien-1-yl-1-phenylpropan-1-ol
CID 165151813
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
(1R)-1-cyclohexa-1,5-dien-1-ylethanol
CID 101132775
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
(4-methylphenyl)-phenylborinic acid
CID 143940886
cyclopropene;phenylboronic acid
CID 175112144
(1R)-N-benzyl-1-cyclohexa-1,5-dien-1-ylethanamine
CID 142348400
1-cyclohexa-1,5-dien-1-ylpropylbenzene;ethane
CID 156726896
ethane;phenylboronic acid
CID 54560949
2-(3-methylbutan-2-yl)cyclohexa-1,3-diene
CID 143730073

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene?
The IUPAC name of (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene (CID 145266462) is (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene.
What is the SMILES notation for (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene?
The canonical SMILES for (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene is CC(C)C1=CCCC=C1.Cc1ccc(B(O)O)cc1.Cc1ccccc1.
What is the InChIKey of (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene?
The InChIKey is MBZKRLMTFVYGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C7H9BO2.C7H8/c1-8(2)9-6-4-3-5-7-9;1-6-2-4-7(5-3-6)8(9)10;1-7-5-3-2-4-6-7/h4,6-8H,3,5H2,1-2H3;2-5,9-10H,1H3;2-6H,1H3.
What are the key properties of (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene?
(4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene has a molecular weight of 350.31 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)boronic acid;2-propan-2-ylcyclohexa-1,3-diene;toluene is sourced from PubChem (CID 145266462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).