4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane

C30H26BO2S+ — CID 159290489

IUPAC4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)cccc23)OC1(C)C
InChIInChI=1S/C30H26BO2S/c1-29(2)30(3,4)33-31(32-29)26-15-9-14-25-24-13-8-12-23(27(24)34-28(25)26)22-18-16-21(17-19-22)20-10-6-5-7-11-20/h5-19H,1H2,2-4H3/q+1
InChIKeyBSQDOMRPKYCEKX-UHFFFAOYSA-N
MW461.42 g/mol
LogP7.50
Rot. Bonds3

About 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane

4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane (PubChem CID 159290489) has the molecular formula C30H26BO2S+ and a molecular weight of 461.42 g/mol. Its IUPAC name is 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane
PubChem CID159290489
Molecular FormulaC30H26BO2S+
Molecular Weight461.42 g/mol
Exact Mass461.17
IUPAC Name4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)cccc23)OC1(C)C
InChIInChI=1S/C30H26BO2S/c1-29(2)30(3,4)33-31(32-29)26-15-9-14-25-24-13-8-12-23(27(24)34-28(25)26)22-18-16-21(17-19-22)20-10-6-5-7-11-20/h5-19H,1H2,2-4H3/q+1
InChIKeyBSQDOMRPKYCEKX-UHFFFAOYSA-N
XLogP7.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.42
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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
2-(6,8-diphenyldibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131745817
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
4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 177076716
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
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-phenyl-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-yl]carbazole
CID 156678260
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
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
CID 154697266
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
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

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane (CID 159290489) is 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane is [CH2+]C1(C)OB(c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)cccc23)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane?
The InChIKey is BSQDOMRPKYCEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BO2S/c1-29(2)30(3,4)33-31(32-29)26-15-9-14-25-24-13-8-12-23(27(24)34-28(25)26)22-18-16-21(17-19-22)20-10-6-5-7-11-20/h5-19H,1H2,2-4H3/q+1.
What are the key properties of 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane?
4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane has a molecular weight of 461.42 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159290489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).