4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane

C21H27BO3 — CID 164896125

IUPAC4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1ccccc1
InChIInChI=1S/C21H27BO3/c1-15(2)23-19-13-12-17(14-18(19)16-10-8-7-9-11-16)22-24-20(3,4)21(5,6)25-22/h7-15H,1-6H3
InChIKeyYWXNYFAMWLWKME-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.44
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane (PubChem CID 164896125) has the molecular formula C21H27BO3 and a molecular weight of 338.26 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
PubChem CID164896125
Molecular FormulaC21H27BO3
Molecular Weight338.26 g/mol
Exact Mass338.21
IUPAC Name4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
SMILESCC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1ccccc1
InChIInChI=1S/C21H27BO3/c1-15(2)23-19-13-12-17(14-18(19)16-10-8-7-9-11-16)22-24-20(3,4)21(5,6)25-22/h7-15H,1-6H3
InChIKeyYWXNYFAMWLWKME-UHFFFAOYSA-N
XLogP4.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.44
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-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 58494057
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
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
4,4,5,5-tetramethyl-2-[3-(5-methyl-2-pent-4-en-2-yloxyphenyl)phenyl]-1,3,2-dioxaborolane
CID 123310060
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
4-chloro-2-phenylphenol;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160673019
3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 66800865
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
CID 134686817
4,4,5,5-tetramethyl-2-[6-[2-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165007467

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane (CID 164896125) is 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane is CC(C)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1-c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is YWXNYFAMWLWKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BO3/c1-15(2)23-19-13-12-17(14-18(19)16-10-8-7-9-11-16)22-24-20(3,4)21(5,6)25-22/h7-15H,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 338.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 164896125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).