4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane

C18H25BO2 — CID 12023376

IUPAC4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/C=C/CCc2ccccc2)OC1(C)C
InChIInChI=1S/C18H25BO2/c1-17(2)18(3,4)21-19(20-17)15-11-6-5-8-12-16-13-9-7-10-14-16/h5-7,9-11,13-15H,8,12H2,1-4H3/b6-5+,15-11+
InChIKeyADMUGJZMLXJJNH-GCXOIEGYSA-N
MW284.21 g/mol
LogP4.36
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane (PubChem CID 12023376) has the molecular formula C18H25BO2 and a molecular weight of 284.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
PubChem CID12023376
Molecular FormulaC18H25BO2
Molecular Weight284.21 g/mol
Exact Mass284.19
IUPAC Name4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/C=C/CCc2ccccc2)OC1(C)C
InChIInChI=1S/C18H25BO2/c1-17(2)18(3,4)21-19(20-17)15-11-6-5-8-12-16-13-9-7-10-14-16/h5-7,9-11,13-15H,8,12H2,1-4H3/b6-5+,15-11+
InChIKeyADMUGJZMLXJJNH-GCXOIEGYSA-N
XLogP4.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane (CID 12023376) is 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane is CC1(C)OB(/C=C/C=C/CCc2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane?
The InChIKey is ADMUGJZMLXJJNH-GCXOIEGYSA-N. The full InChI is InChI=1S/C18H25BO2/c1-17(2)18(3,4)21-19(20-17)15-11-6-5-8-12-16-13-9-7-10-14-16/h5-7,9-11,13-15H,8,12H2,1-4H3/b6-5+,15-11+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane has a molecular weight of 284.21 g/mol, XLogP of 4.36, 5 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-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 12023376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).