4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane

C22H25BO2 — CID 123932763

IUPAC4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C=CC=Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C22H25BO2/c1-21(2)22(3,4)25-23(24-21)20-16-14-19(15-17-20)13-9-8-12-18-10-6-5-7-11-18/h5-17H,1-4H3
InChIKeyPEPXWZDBBHQFGW-UHFFFAOYSA-N
MW332.25 g/mol
LogP4.71
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 123932763) has the molecular formula C22H25BO2 and a molecular weight of 332.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
PubChem CID123932763
Molecular FormulaC22H25BO2
Molecular Weight332.25 g/mol
Exact Mass332.19
IUPAC Name4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C=CC=Cc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C22H25BO2/c1-21(2)22(3,4)25-23(24-21)20-16-14-19(15-17-20)13-9-8-12-18-10-6-5-7-11-18/h5-17H,1-4H3
InChIKeyPEPXWZDBBHQFGW-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 54.71
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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Related Compounds

(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
CID 177157847
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
2-[4-(4-chlorobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170500133
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
2-[4-(4-bromobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170498438
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane (CID 123932763) is 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C=CC=Cc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is PEPXWZDBBHQFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BO2/c1-21(2)22(3,4)25-23(24-21)20-16-14-19(15-17-20)13-9-8-12-18-10-6-5-7-11-18/h5-17H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 332.25 g/mol, XLogP of 4.71, 4 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-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 123932763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).