2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H25BO3 — CID 163893733

IUPAC2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cccc4c3C3C=CC=CC3O4)c2)OC1(C)C
InChIInChI=1S/C24H25BO3/c1-23(2)24(3,4)28-25(27-23)17-10-7-9-16(15-17)18-12-8-14-21-22(18)19-11-5-6-13-20(19)26-21/h5-15,19-20H,1-4H3
InChIKeyQDTYQEDNLMRLAI-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.62
Rot. Bonds2

About 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163893733) has the molecular formula C24H25BO3 and a molecular weight of 372.27 g/mol. Its IUPAC name is 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163893733
Molecular FormulaC24H25BO3
Molecular Weight372.27 g/mol
Exact Mass372.19
IUPAC Name2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3cccc4c3C3C=CC=CC3O4)c2)OC1(C)C
InChIInChI=1S/C24H25BO3/c1-23(2)24(3,4)28-25(27-23)17-10-7-9-16(15-17)18-12-8-14-21-22(18)19-11-5-6-13-20(19)26-21/h5-15,19-20H,1-4H3
InChIKeyQDTYQEDNLMRLAI-UHFFFAOYSA-N
XLogP4.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.62
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

4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4,4,5,5-tetramethyl-2-[3-(14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-3-yl)phenyl]-1,3,2-dioxaborolane
CID 140845280
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
CID 174075977
CID 174075977
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
4,4,5,5-tetramethyl-2-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 167454708

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163893733) is 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3cccc4c3C3C=CC=CC3O4)c2)OC1(C)C.
What is the InChIKey of 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QDTYQEDNLMRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BO3/c1-23(2)24(3,4)28-25(27-23)17-10-7-9-16(15-17)18-12-8-14-21-22(18)19-11-5-6-13-20(19)26-21/h5-15,19-20H,1-4H3.
What are the key properties of 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 372.27 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5a,9a-dihydrodibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163893733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).