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

C19H25BO2 — CID 177432813

IUPAC4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
SMILESCC(/C=C/C=C/B1OC(C)(C)C(C)(C)O1)=C\c1ccccc1
InChIInChI=1S/C19H25BO2/c1-16(15-17-12-7-6-8-13-17)11-9-10-14-20-21-18(2,3)19(4,5)22-20/h6-15H,1-5H3/b11-9+,14-10+,16-15+
InChIKeyGDKCRMYGGXISIB-AJEPZJGQSA-N
MW296.22 g/mol
LogP4.83
Rot. Bonds4

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

4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane (PubChem CID 177432813) has the molecular formula C19H25BO2 and a molecular weight of 296.22 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
PubChem CID177432813
Molecular FormulaC19H25BO2
Molecular Weight296.22 g/mol
Exact Mass296.19
IUPAC Name4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
SMILESCC(/C=C/C=C/B1OC(C)(C)C(C)(C)O1)=C\c1ccccc1
InChIInChI=1S/C19H25BO2/c1-16(15-17-12-7-6-8-13-17)11-9-10-14-20-21-18(2,3)19(4,5)22-20/h6-15H,1-5H3/b11-9+,14-10+,16-15+
InChIKeyGDKCRMYGGXISIB-AJEPZJGQSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 54.83
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

trimethyl-[(1E,3E,5E)-1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,3,5-trien-2-yl]silane
CID 150068871
4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
4,4,5,5-tetramethyl-2-[(1E,3E)-4-(3-methylphenyl)buta-1,3-dienyl]-1,3,2-dioxaborolane
CID 139240145
[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
CID 12023376
2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102415954
N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline
CID 135076461
trimethyl-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]silane
CID 10560699
N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
CID 135053485
(1E,4E)-2-methyl-1,5-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,4-dien-3-ol
CID 177392996
N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
CID 102044613
1,2-bis[(1E,3Z)-3-methyl-4-phenylbuta-1,3-dienyl]benzene
CID 56654891

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane (CID 177432813) is 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane is CC(/C=C/C=C/B1OC(C)(C)C(C)(C)O1)=C\c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane?
The InChIKey is GDKCRMYGGXISIB-AJEPZJGQSA-N. The full InChI is InChI=1S/C19H25BO2/c1-16(15-17-12-7-6-8-13-17)11-9-10-14-20-21-18(2,3)19(4,5)22-20/h6-15H,1-5H3/b11-9+,14-10+,16-15+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane has a molecular weight of 296.22 g/mol, XLogP of 4.83, 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-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 177432813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).