2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane

C26H29BO2 — CID 59844095

IUPAC2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCC1(CC)c2ccccc2-c2cc3ccc(B4OCC(C)(C)CO4)cc3cc21
InChIInChI=1S/C26H29BO2/c1-5-26(6-2)23-10-8-7-9-21(23)22-14-18-11-12-20(13-19(18)15-24(22)26)27-28-16-25(3,4)17-29-27/h7-15H,5-6,16-17H2,1-4H3
InChIKeyYOYQEWANTQEJHB-UHFFFAOYSA-N
MW384.33 g/mol
LogP5.69
Rot. Bonds3

About 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 59844095) has the molecular formula C26H29BO2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID59844095
Molecular FormulaC26H29BO2
Molecular Weight384.33 g/mol
Exact Mass384.23
IUPAC Name2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCC1(CC)c2ccccc2-c2cc3ccc(B4OCC(C)(C)CO4)cc3cc21
InChIInChI=1S/C26H29BO2/c1-5-26(6-2)23-10-8-7-9-21(23)22-14-18-11-12-20(13-19(18)15-24(22)26)27-28-16-25(3,4)17-29-27/h7-15H,5-6,16-17H2,1-4H3
InChIKeyYOYQEWANTQEJHB-UHFFFAOYSA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.33
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 59844095) is 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane is CCC1(CC)c2ccccc2-c2cc3ccc(B4OCC(C)(C)CO4)cc3cc21.
What is the InChIKey of 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is YOYQEWANTQEJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BO2/c1-5-26(6-2)23-10-8-7-9-21(23)22-14-18-11-12-20(13-19(18)15-24(22)26)27-28-16-25(3,4)17-29-27/h7-15H,5-6,16-17H2,1-4H3.
What are the key properties of 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane?
2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 384.33 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,11-diethylbenzo[b]fluoren-8-yl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 59844095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).