4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane

C22H23BO2 — CID 164886110

IUPAC4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4ccccc4c3)c2)OC1(C)C
InChIInChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)20-11-7-10-18(15-20)19-13-12-16-8-5-6-9-17(16)14-19/h5-15H,1-4H3
InChIKeyHISGHXDRMWUDSL-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.81
Rot. Bonds2

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

4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane (PubChem CID 164886110) has the molecular formula C22H23BO2 and a molecular weight of 330.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
PubChem CID164886110
Molecular FormulaC22H23BO2
Molecular Weight330.24 g/mol
Exact Mass330.18
IUPAC Name4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(-c3ccc4ccccc4c3)c2)OC1(C)C
InChIInChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)20-11-7-10-18(15-20)19-13-12-16-8-5-6-9-17(16)14-19/h5-15H,1-4H3
InChIKeyHISGHXDRMWUDSL-UHFFFAOYSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.81
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-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane (CID 164886110) is 4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(-c3ccc4ccccc4c3)c2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane?
The InChIKey is HISGHXDRMWUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO2/c1-21(2)22(3,4)25-23(24-21)20-11-7-10-18(15-20)19-13-12-16-8-5-6-9-17(16)14-19/h5-15H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane has a molecular weight of 330.24 g/mol, XLogP of 4.81, 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-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 164886110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).