4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane

C30H27BO2S — CID 174362986

IUPAC4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(-c3ccccc3-c3ccccc3)ccc3sc4ccccc4c23)OC1(C)C
InChIInChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)28-23(18-19-26-27(28)24-16-10-11-17-25(24)34-26)22-15-9-8-14-21(22)20-12-6-5-7-13-20/h5-19H,1-4H3
InChIKeyOWPZGKDABOXKSJ-UHFFFAOYSA-N
MW462.42 g/mol
LogP7.69
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane (PubChem CID 174362986) has the molecular formula C30H27BO2S and a molecular weight of 462.42 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
PubChem CID174362986
Molecular FormulaC30H27BO2S
Molecular Weight462.42 g/mol
Exact Mass462.18
IUPAC Name4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(-c3ccccc3-c3ccccc3)ccc3sc4ccccc4c23)OC1(C)C
InChIInChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)28-23(18-19-26-27(28)24-16-10-11-17-25(24)34-26)22-15-9-8-14-21(22)20-12-6-5-7-13-20/h5-19H,1-4H3
InChIKeyOWPZGKDABOXKSJ-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-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171439364
4,4,5,5-tetramethyl-2-[1-(4-phenylphenyl)dibenzothiophen-2-yl]-1,3,2-dioxaborolane
CID 177281446
4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 154726226
2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164999247
21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067308
1-phenyldibenzothiophene;hydrobromide
CID 174679709
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 176994466
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane (CID 174362986) is 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2c(-c3ccccc3-c3ccccc3)ccc3sc4ccccc4c23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is OWPZGKDABOXKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)28-23(18-19-26-27(28)24-16-10-11-17-25(24)34-26)22-15-9-8-14-21(22)20-12-6-5-7-13-20/h5-19H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-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 4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 174362986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).