2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H27BO2 — CID 101360250

IUPAC2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(C(=CB2OC(C)(C)C(C)(C)O2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27BO2/c1-16-7-11-18(12-8-16)20(19-13-9-17(2)10-14-19)15-23-24-21(3,4)22(5,6)25-23/h7-15H,1-6H3
InChIKeyOQKNAKKVUSNIAH-UHFFFAOYSA-N
MW334.27 g/mol
LogP5.37
Rot. Bonds3

About 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 101360250) has the molecular formula C22H27BO2 and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID101360250
Molecular FormulaC22H27BO2
Molecular Weight334.27 g/mol
Exact Mass334.21
IUPAC Name2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(C(=CB2OC(C)(C)C(C)(C)O2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H27BO2/c1-16-7-11-18(12-8-16)20(19-13-9-17(2)10-14-19)15-23-24-21(3,4)22(5,6)25-23/h7-15H,1-6H3
InChIKeyOQKNAKKVUSNIAH-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.27
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 101360250) is 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(C(=CB2OC(C)(C)C(C)(C)O2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OQKNAKKVUSNIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO2/c1-16-7-11-18(12-8-16)20(19-13-9-17(2)10-14-19)15-23-24-21(3,4)22(5,6)25-23/h7-15H,1-6H3.
What are the key properties of 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 334.27 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 101360250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).