4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane

C22H22BO2+ — CID 177076716

IUPAC4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2cccc3cc(-c4ccccc4)ccc23)OC1(C)C
InChIInChI=1S/C22H22BO2/c1-21(2)22(3,4)25-23(24-21)20-12-8-11-18-15-17(13-14-19(18)20)16-9-6-5-7-10-16/h5-15H,1H2,2-4H3/q+1
InChIKeyDIAIRVNIGBIOGJ-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.62
Rot. Bonds2

About 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane

4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane (PubChem CID 177076716) has the molecular formula C22H22BO2+ and a molecular weight of 329.23 g/mol. Its IUPAC name is 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane
PubChem CID177076716
Molecular FormulaC22H22BO2+
Molecular Weight329.23 g/mol
Exact Mass329.17
IUPAC Name4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2cccc3cc(-c4ccccc4)ccc23)OC1(C)C
InChIInChI=1S/C22H22BO2/c1-21(2)22(3,4)25-23(24-21)20-12-8-11-18-15-17(13-14-19(18)20)16-9-6-5-7-10-16/h5-15H,1H2,2-4H3/q+1
InChIKeyDIAIRVNIGBIOGJ-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5,5-trimethyl-4-methyl-2-[6-(4-phenylphenyl)dibenzothiophen-4-yl]-1,3,2-dioxaborolane
CID 159290489
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
4,4,5,5-tetramethyl-2-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 122382855
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
4,4,5,5-tetramethyl-2-(8-phenyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 156631285
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165021116
4,4,5,5-tetramethyl-2-(8-phenanthren-2-yldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 140946516
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
3,6-bis(4-phenylphenyl)-9-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 156710666
4,4,5,5-tetramethyl-2-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 167454708
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane (CID 177076716) is 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane is [CH2+]C1(C)OB(c2cccc3cc(-c4ccccc4)ccc23)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane?
The InChIKey is DIAIRVNIGBIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BO2/c1-21(2)22(3,4)25-23(24-21)20-12-8-11-18-15-17(13-14-19(18)20)16-9-6-5-7-10-16/h5-15H,1H2,2-4H3/q+1.
What are the key properties of 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane?
4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane has a molecular weight of 329.23 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-4-methyl-2-(6-phenylnaphthalen-1-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 177076716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).