4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane

C22H23BO2S — CID 71004689

IUPAC4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Sc3cccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C22H23BO2S/c1-21(2)22(3,4)25-23(24-21)17-12-14-18(15-13-17)26-20-11-7-9-16-8-5-6-10-19(16)20/h5-15H,1-4H3
InChIKeyWKIVUAJZPBEVSW-UHFFFAOYSA-N
MW362.30 g/mol
LogP5.29
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane (PubChem CID 71004689) has the molecular formula C22H23BO2S and a molecular weight of 362.30 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane
PubChem CID71004689
Molecular FormulaC22H23BO2S
Molecular Weight362.30 g/mol
Exact Mass362.15
IUPAC Name4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Sc3cccc4ccccc34)cc2)OC1(C)C
InChIInChI=1S/C22H23BO2S/c1-21(2)22(3,4)25-23(24-21)17-12-14-18(15-13-17)26-20-11-7-9-16-8-5-6-10-19(16)20/h5-15H,1-4H3
InChIKeyWKIVUAJZPBEVSW-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane 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

4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 140901959
2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102400666
4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane
CID 145280891
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
CID 58322582
1-(4-naphthalen-1-ylsulfanylphenyl)ethanone
CID 53343510
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
1-naphthalen-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154703053

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane (CID 71004689) is 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Sc3cccc4ccccc34)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane?
The InChIKey is WKIVUAJZPBEVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO2S/c1-21(2)22(3,4)25-23(24-21)17-12-14-18(15-13-17)26-20-11-7-9-16-8-5-6-10-19(16)20/h5-15H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane has a molecular weight of 362.30 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 71004689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).