(3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane

C36H33BS — CID 122376566

IUPAC(3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H33BS/c1-22-17-24(3)34(25(4)18-22)37(35-26(5)19-23(2)20-27(35)6)29-12-9-11-28(21-29)30-14-10-15-32-31-13-7-8-16-33(31)38-36(30)32/h7-21H,1-6H3
InChIKeyWKKFRNGRJZMSGF-UHFFFAOYSA-N
MW508.54 g/mol
LogP8.09
Rot. Bonds4

About (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane

(3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 122376566) has the molecular formula C36H33BS and a molecular weight of 508.54 g/mol. Its IUPAC name is (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name(3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID122376566
Molecular FormulaC36H33BS
Molecular Weight508.54 g/mol
Exact Mass508.24
IUPAC Name(3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H33BS/c1-22-17-24(3)34(25(4)18-22)37(35-26(5)19-23(2)20-27(35)6)29-12-9-11-28(21-29)30-14-10-15-32-31-13-7-8-16-33(31)38-36(30)32/h7-21H,1-6H3
InChIKeyWKKFRNGRJZMSGF-UHFFFAOYSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242
[3-[3-[4-[3-(4-dibenzofuran-4-ylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane;[3-[3-[4-[3-(4-dibenzothiophen-2-ylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane;[3-[3-[4-[3-(4-dibenzothiophen-4-ylphenyl)-1-adamantyl]phenyl]phenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 159005356
4-(3-chlorophenyl)dibenzothiophene
CID 118232411
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 121261297
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729

Frequently Asked Questions

What is the IUPAC name of (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane (CID 122376566) is (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is WKKFRNGRJZMSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BS/c1-22-17-24(3)34(25(4)18-22)37(35-26(5)19-23(2)20-27(35)6)29-12-9-11-28(21-29)30-14-10-15-32-31-13-7-8-16-33(31)38-36(30)32/h7-21H,1-6H3.
What are the key properties of (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane?
(3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 508.54 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dibenzothiophen-4-ylphenyl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 122376566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).