3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole

C31H47BO — CID 58273961

IUPAC3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole
SMILESCCCCCCCCOc1cc2c(cc1C)B(CCCCCCCC)c1cc(C)c(C)cc1-2
InChIInChI=1S/C31H47BO/c1-6-8-10-12-14-16-18-32-29-21-25(4)24(3)20-27(29)28-23-31(26(5)22-30(28)32)33-19-17-15-13-11-9-7-2/h20-23H,6-19H2,1-5H3
InChIKeyJBOKKIMENUWRLB-UHFFFAOYSA-N
MW446.53 g/mol
LogP8.30
Rot. Bonds15

About 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole

3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole (PubChem CID 58273961) has the molecular formula C31H47BO and a molecular weight of 446.53 g/mol. Its IUPAC name is 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole.

Molecular Properties

Compound Name3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole
PubChem CID58273961
Molecular FormulaC31H47BO
Molecular Weight446.53 g/mol
Exact Mass446.37
IUPAC Name3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole
SMILESCCCCCCCCOc1cc2c(cc1C)B(CCCCCCCC)c1cc(C)c(C)cc1-2
InChIInChI=1S/C31H47BO/c1-6-8-10-12-14-16-18-32-29-21-25(4)24(3)20-27(29)28-23-31(26(5)22-30(28)32)33-19-17-15-13-11-9-7-2/h20-23H,6-19H2,1-5H3
InChIKeyJBOKKIMENUWRLB-UHFFFAOYSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole 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

1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
3,7,8-trimethyl-2-octoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
CID 58274021
3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
CID 58776474
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
5-N,5-N,5-N',5-N',6-N,6-N,6-N',6-N'-octaethyl-3,8-dimethyl-2,9-dipentoxybenzo[c][1,2]benzodisiline-5,5,6,6-tetramine
CID 59167400
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,3,7-trimethyl-8-octoxydibenzofuran
CID 59156344
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
2-(5-hexoxy-4-methyl-2-pentoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 20764472
2-(2,5-dihexoxy-4-methylphenyl)-1-hexoxy-5-methylpyrrole
CID 59287929
1,4-dimethyl-2-pentoxybenzene
CID 59184214

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole?
The IUPAC name of 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole (CID 58273961) is 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole.
What is the SMILES notation for 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole?
The canonical SMILES for 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole is CCCCCCCCOc1cc2c(cc1C)B(CCCCCCCC)c1cc(C)c(C)cc1-2.
What is the InChIKey of 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole?
The InChIKey is JBOKKIMENUWRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47BO/c1-6-8-10-12-14-16-18-32-29-21-25(4)24(3)20-27(29)28-23-31(26(5)22-30(28)32)33-19-17-15-13-11-9-7-2/h20-23H,6-19H2,1-5H3.
What are the key properties of 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole?
3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole has a molecular weight of 446.53 g/mol, XLogP of 8.30, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trimethyl-2-octoxy-5-octylbenzo[b][1]benzoborole is sourced from PubChem (CID 58273961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).