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

C18H21BO2 — CID 11989651

IUPAC4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C18H21BO2/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyREDKQKNJWVIPIO-UHFFFAOYSA-N
MW280.18 g/mol
LogP3.65
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane (PubChem CID 11989651) has the molecular formula C18H21BO2 and a molecular weight of 280.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane
PubChem CID11989651
Molecular FormulaC18H21BO2
Molecular Weight280.18 g/mol
Exact Mass280.16
IUPAC Name4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C18H21BO2/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3
InChIKeyREDKQKNJWVIPIO-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane (CID 11989651) is 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane?
The InChIKey is REDKQKNJWVIPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO2/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane has a molecular weight of 280.18 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 11989651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).