4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane

C23H31BO2S — CID 145280891

IUPAC4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Sc1ccccc1
InChIInChI=1S/C23H31BO2S/c1-6-7-9-12-18-17-19(24-25-22(2,3)23(4,5)26-24)15-16-21(18)27-20-13-10-8-11-14-20/h8,10-11,13-17H,6-7,9,12H2,1-5H3
InChIKeyNENNSWSRTMPSEQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.87
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane (PubChem CID 145280891) has the molecular formula C23H31BO2S and a molecular weight of 382.38 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane
PubChem CID145280891
Molecular FormulaC23H31BO2S
Molecular Weight382.38 g/mol
Exact Mass382.21
IUPAC Name4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane
SMILESCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Sc1ccccc1
InChIInChI=1S/C23H31BO2S/c1-6-7-9-12-18-17-19(24-25-22(2,3)23(4,5)26-24)15-16-21(18)27-20-13-10-8-11-14-20/h8,10-11,13-17H,6-7,9,12H2,1-5H3
InChIKeyNENNSWSRTMPSEQ-UHFFFAOYSA-N
XLogP5.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-2-phenylsulfanylbenzene
CID 174593627
4,4,5,5-tetramethyl-2-(4-naphthalen-1-ylsulfanylphenyl)-1,3,2-dioxaborolane
CID 71004689
2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155733776
2-[4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169036257
4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
CID 156664622
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 153472897
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
2-[9,9-bis[3-(3-hexylphenyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71006632
N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 178088787
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 70958583

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane (CID 145280891) is 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane is CCCCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Sc1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane?
The InChIKey is NENNSWSRTMPSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BO2S/c1-6-7-9-12-18-17-19(24-25-22(2,3)23(4,5)26-24)15-16-21(18)27-20-13-10-8-11-14-20/h8,10-11,13-17H,6-7,9,12H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane has a molecular weight of 382.38 g/mol, XLogP of 5.87, 7 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-(3-pentyl-4-phenylsulfanylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 145280891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).