2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H47BO4 — CID 140918441

IUPAC2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C32H47BO4/c1-21-16-25(22-18-23(29(2,3)4)20-24(19-22)30(5,6)7)28(35-27-14-12-13-15-34-27)26(17-21)33-36-31(8,9)32(10,11)37-33/h16-20,27H,12-15H2,1-11H3
InChIKeyMCAIZUJPRPQMTB-UHFFFAOYSA-N
MW506.54 g/mol
LogP7.46
Rot. Bonds4

About 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140918441) has the molecular formula C32H47BO4 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140918441
Molecular FormulaC32H47BO4
Molecular Weight506.54 g/mol
Exact Mass506.36
IUPAC Name2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C32H47BO4/c1-21-16-25(22-18-23(29(2,3)4)20-24(19-22)30(5,6)7)28(35-27-14-12-13-15-34-27)26(17-21)33-36-31(8,9)32(10,11)37-33/h16-20,27H,12-15H2,1-11H3
InChIKeyMCAIZUJPRPQMTB-UHFFFAOYSA-N
XLogP7.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140918441) is 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MCAIZUJPRPQMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47BO4/c1-21-16-25(22-18-23(29(2,3)4)20-24(19-22)30(5,6)7)28(35-27-14-12-13-15-34-27)26(17-21)33-36-31(8,9)32(10,11)37-33/h16-20,27H,12-15H2,1-11H3.
What are the key properties of 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 506.54 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140918441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).