4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane

C24H29BO2 — CID 154716657

IUPAC4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane
SMILESC=C[C@@H](/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccccc1)c1ccccc1C
InChIInChI=1S/C24H29BO2/c1-7-20(21-16-12-11-13-18(21)2)22(19-14-9-8-10-15-19)17-25-26-23(3,4)24(5,6)27-25/h7-17,20H,1H2,2-6H3/b22-17-/t20-/m1/s1
InChIKeyJEQOGUPONQHSSB-KTXUMSRNSA-N
MW360.31 g/mol
LogP5.98
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane (PubChem CID 154716657) has the molecular formula C24H29BO2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane
PubChem CID154716657
Molecular FormulaC24H29BO2
Molecular Weight360.31 g/mol
Exact Mass360.23
IUPAC Name4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane
SMILESC=C[C@@H](/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccccc1)c1ccccc1C
InChIInChI=1S/C24H29BO2/c1-7-20(21-16-12-11-13-18(21)2)22(19-14-9-8-10-15-19)17-25-26-23(3,4)24(5,6)27-25/h7-17,20H,1H2,2-6H3/b22-17-/t20-/m1/s1
InChIKeyJEQOGUPONQHSSB-KTXUMSRNSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.31
LogP ≤ 55.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane (CID 154716657) is 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane is C=C[C@@H](/C(=C\B1OC(C)(C)C(C)(C)O1)c1ccccc1)c1ccccc1C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane?
The InChIKey is JEQOGUPONQHSSB-KTXUMSRNSA-N. The full InChI is InChI=1S/C24H29BO2/c1-7-20(21-16-12-11-13-18(21)2)22(19-14-9-8-10-15-19)17-25-26-23(3,4)24(5,6)27-25/h7-17,20H,1H2,2-6H3/b22-17-/t20-/m1/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1E,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane has a molecular weight of 360.31 g/mol, XLogP of 5.98, 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,3S)-3-(2-methylphenyl)-2-phenylpenta-1,4-dienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154716657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).