2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H27BO2S — CID 131745817

IUPAC2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)OC1(C)C
InChIInChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)26-17-11-16-23-25-19-22(20-12-7-5-8-13-20)18-24(27(25)34-28(23)26)21-14-9-6-10-15-21/h5-19H,1-4H3
InChIKeyHNCYXCNKVBVZDE-UHFFFAOYSA-N
MW462.42 g/mol
LogP7.69
Rot. Bonds3

About 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 131745817) has the molecular formula C30H27BO2S and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID131745817
Molecular FormulaC30H27BO2S
Molecular Weight462.42 g/mol
Exact Mass462.18
IUPAC Name2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)OC1(C)C
InChIInChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)26-17-11-16-23-25-19-22(20-12-7-5-8-13-20)18-24(27(25)34-28(23)26)21-14-9-6-10-15-21/h5-19H,1-4H3
InChIKeyHNCYXCNKVBVZDE-UHFFFAOYSA-N
XLogP7.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164884891
4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane
CID 159290489
2-(3-bromophenyl)triphenylene;4-[3-(4-phenylphenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]dibenzothiophen-4-yl]-1,3,2-dioxaborolane
CID 159299829
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
2-phenyl-4-(3-phenylphenyl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 160994394
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
1,3-diphenyl-9-(3-phenylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 155599999
2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159841158
2-dibenzothiophen-4-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3,5-dibromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 162118149
2-chloro-4,6-diphenyl-1,3,5-triazine;6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157338623
9-[3-(3-bromophenyl)phenyl]carbazole;4,4,5,5-tetramethyl-2-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,2-dioxaborolane;9-[3-[3-(6-triphenylen-2-yldibenzothiophen-4-yl)phenyl]phenyl]carbazole
CID 159823298
9-phenyl-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-yl]carbazole
CID 156678260

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 131745817) is 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)OC1(C)C.
What is the InChIKey of 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is HNCYXCNKVBVZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)26-17-11-16-23-25-19-22(20-12-7-5-8-13-20)18-24(27(25)34-28(23)26)21-14-9-6-10-15-21/h5-19H,1-4H3.
What are the key properties of 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 462.42 g/mol, XLogP of 7.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 131745817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).