2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H29BO2 — CID 170671848

IUPAC2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(C(C)(C)C)c2)c([2H])c1[2H]
InChIInChI=1S/C22H29BO2/c1-20(2,3)18-13-17(16-11-9-8-10-12-16)14-19(15-18)23-24-21(4,5)22(6,7)25-23/h8-15H,1-7H3/i8D,9D,10D,11D,12D
InChIKeyRGETUVUQXSNBNM-AERUFEGBSA-N
MW341.31 g/mol
LogP4.95
Rot. Bonds2

About 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 170671848) has the molecular formula C22H29BO2 and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID170671848
Molecular FormulaC22H29BO2
Molecular Weight341.31 g/mol
Exact Mass341.26
IUPAC Name2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(C(C)(C)C)c2)c([2H])c1[2H]
InChIInChI=1S/C22H29BO2/c1-20(2,3)18-13-17(16-11-9-8-10-12-16)14-19(15-18)23-24-21(4,5)22(6,7)25-23/h8-15H,1-7H3/i8D,9D,10D,11D,12D
InChIKeyRGETUVUQXSNBNM-AERUFEGBSA-N
XLogP4.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
CID 70913706
2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-tert-butyl-5-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-chloro-4,6-diphenyl-1,3,5-triazine
CID 158198185
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
CID 153482659
tert-butyl-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 135742476
3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
CID 176758668
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
2-[1,3,5,6,7,8-hexadeuterio-4-[2,3,4-trideuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176735081
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 164756518
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 170671848) is 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(C(C)(C)C)c2)c([2H])c1[2H].
What is the InChIKey of 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RGETUVUQXSNBNM-AERUFEGBSA-N. The full InChI is InChI=1S/C22H29BO2/c1-20(2,3)18-13-17(16-11-9-8-10-12-16)14-19(15-18)23-24-21(4,5)22(6,7)25-23/h8-15H,1-7H3/i8D,9D,10D,11D,12D.
What are the key properties of 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 341.31 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 170671848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).