5-methylbenzo[b][1]benzoborole;nonane

C22H31B — CID 91219394

IUPAC5-methylbenzo[b][1]benzoborole;nonane
SMILESCB1c2ccccc2-c2ccccc21.CCCCCCCCC
InChIInChI=1S/C13H11B.C9H20/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-5-7-9-8-6-4-2/h2-9H,1H3;3-9H2,1-2H3
InChIKeyPNGUXQKMAZAWTF-UHFFFAOYSA-N
MW306.30 g/mol
LogP5.66
Rot. Bonds6

About 5-methylbenzo[b][1]benzoborole;nonane

5-methylbenzo[b][1]benzoborole;nonane (PubChem CID 91219394) has the molecular formula C22H31B and a molecular weight of 306.30 g/mol. Its IUPAC name is 5-methylbenzo[b][1]benzoborole;nonane.

Molecular Properties

Compound Name5-methylbenzo[b][1]benzoborole;nonane
PubChem CID91219394
Molecular FormulaC22H31B
Molecular Weight306.30 g/mol
Exact Mass306.25
IUPAC Name5-methylbenzo[b][1]benzoborole;nonane
SMILESCB1c2ccccc2-c2ccccc21.CCCCCCCCC
InChIInChI=1S/C13H11B.C9H20/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-5-7-9-8-6-4-2/h2-9H,1H3;3-9H2,1-2H3
InChIKeyPNGUXQKMAZAWTF-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.30
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-methylbenzo[b][1]benzoborole;nonane 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

5-octylperoxybenzo[b][1]benzoborole
CID 22094246
1,1'-biphenyl;hexadecane
CID 173308514
benzene;heptane;hexane;toluene
CID 160959480
bis(heptane);toluene
CID 157306102
azane;tetradecylbenzene
CID 70503489
hexakis(decane);ethylbenzene
CID 173398562
dodecane;phenol
CID 157210063
ethane;heptane;toluene
CID 145106448
decane;sulfane;toluene
CID 157105742
9H-fluorene;henicosane
CID 174789372
octylbenzene
CID 16607
octacosylbenzene
CID 14228596

Frequently Asked Questions

What is the IUPAC name of 5-methylbenzo[b][1]benzoborole;nonane?
The IUPAC name of 5-methylbenzo[b][1]benzoborole;nonane (CID 91219394) is 5-methylbenzo[b][1]benzoborole;nonane.
What is the SMILES notation for 5-methylbenzo[b][1]benzoborole;nonane?
The canonical SMILES for 5-methylbenzo[b][1]benzoborole;nonane is CB1c2ccccc2-c2ccccc21.CCCCCCCCC.
What is the InChIKey of 5-methylbenzo[b][1]benzoborole;nonane?
The InChIKey is PNGUXQKMAZAWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11B.C9H20/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-3-5-7-9-8-6-4-2/h2-9H,1H3;3-9H2,1-2H3.
What are the key properties of 5-methylbenzo[b][1]benzoborole;nonane?
5-methylbenzo[b][1]benzoborole;nonane has a molecular weight of 306.30 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylbenzo[b][1]benzoborole;nonane is sourced from PubChem (CID 91219394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).