4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane

C22H25BOS — CID 145170085

IUPAC4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane
SMILESC/C=C/c1ccc2sc3ccc(B4CC(C)(C)C(C)(C)O4)cc3c2c1
InChIInChI=1S/C22H25BOS/c1-6-7-15-8-10-19-17(12-15)18-13-16(9-11-20(18)25-19)23-14-21(2,3)22(4,5)24-23/h6-13H,14H2,1-5H3/b7-6+
InChIKeyPZAHZSGZMPFYQG-VOTSOKGWSA-N
MW348.32 g/mol
LogP6.12
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane

4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane (PubChem CID 145170085) has the molecular formula C22H25BOS and a molecular weight of 348.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane
PubChem CID145170085
Molecular FormulaC22H25BOS
Molecular Weight348.32 g/mol
Exact Mass348.17
IUPAC Name4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane
SMILESC/C=C/c1ccc2sc3ccc(B4CC(C)(C)C(C)(C)O4)cc3c2c1
InChIInChI=1S/C22H25BOS/c1-6-7-15-8-10-19-17(12-15)18-13-16(9-11-20(18)25-19)23-14-21(2,3)22(4,5)24-23/h6-13H,14H2,1-5H3/b7-6+
InChIKeyPZAHZSGZMPFYQG-VOTSOKGWSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.32
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane 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 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane (CID 145170085) is 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane is C/C=C/c1ccc2sc3ccc(B4CC(C)(C)C(C)(C)O4)cc3c2c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane?
The InChIKey is PZAHZSGZMPFYQG-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H25BOS/c1-6-7-15-8-10-19-17(12-15)18-13-16(9-11-20(18)25-19)23-14-21(2,3)22(4,5)24-23/h6-13H,14H2,1-5H3/b7-6+.
What are the key properties of 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane?
4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane has a molecular weight of 348.32 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[8-[(E)-prop-1-enyl]dibenzothiophen-2-yl]oxaborolane is sourced from PubChem (CID 145170085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).