4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane

C25H29BO2 — CID 132594703

IUPAC4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane
SMILESC=CCc1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C25H29BO2/c1-8-9-21-16-19(3)17-23(26-27-24(4,5)25(6,7)28-26)22(21)15-14-20-12-10-18(2)11-13-20/h8,10-13,16-17H,1,9H2,2-7H3
InChIKeyGSBHYVGMWOJFHJ-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.73
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane (PubChem CID 132594703) has the molecular formula C25H29BO2 and a molecular weight of 372.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane
PubChem CID132594703
Molecular FormulaC25H29BO2
Molecular Weight372.32 g/mol
Exact Mass372.23
IUPAC Name4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane
SMILESC=CCc1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1C#Cc1ccc(C)cc1
InChIInChI=1S/C25H29BO2/c1-8-9-21-16-19(3)17-23(26-27-24(4,5)25(6,7)28-26)22(21)15-14-20-12-10-18(2)11-13-20/h8,10-13,16-17H,1,9H2,2-7H3
InChIKeyGSBHYVGMWOJFHJ-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane (CID 132594703) is 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane is C=CCc1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1C#Cc1ccc(C)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane?
The InChIKey is GSBHYVGMWOJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BO2/c1-8-9-21-16-19(3)17-23(26-27-24(4,5)25(6,7)28-26)22(21)15-14-20-12-10-18(2)11-13-20/h8,10-13,16-17H,1,9H2,2-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane has a molecular weight of 372.32 g/mol, XLogP of 4.73, 3 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-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 132594703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).