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

C30H27BO2S — CID 142567972

IUPAC2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccc4c(c3)sc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)24-17-22(20-10-6-5-7-11-20)16-23(18-24)21-14-15-26-25-12-8-9-13-27(25)34-28(26)19-21/h5-19H,1-4H3
InChIKeyJLGSQKUEYHAMTB-UHFFFAOYSA-N
MW462.42 g/mol
LogP7.69
Rot. Bonds3

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

2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142567972) has the molecular formula C30H27BO2S and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142567972
Molecular FormulaC30H27BO2S
Molecular Weight462.42 g/mol
Exact Mass462.18
IUPAC Name2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccc4c(c3)sc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)24-17-22(20-10-6-5-7-11-20)16-23(18-24)21-14-15-26-25-12-8-9-13-27(25)34-28(26)19-21/h5-19H,1-4H3
InChIKeyJLGSQKUEYHAMTB-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-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-dibenzothiophen-3-yl-6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 176994466
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157219172
2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449545
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
CID 144622595
2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene
CID 123700713
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142567972) is 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(-c3ccccc3)cc(-c3ccc4c(c3)sc3ccccc34)c2)OC1(C)C.
What is the InChIKey of 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JLGSQKUEYHAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BO2S/c1-29(2)30(3,4)33-31(32-29)24-17-22(20-10-6-5-7-11-20)16-23(18-24)21-14-15-26-25-12-8-9-13-27(25)34-28(26)19-21/h5-19H,1-4H3.
What are the key properties of 2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-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-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142567972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).