2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C26H31BO2 — CID 143893858

IUPAC2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C(C(=C)c1ccccc1)=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C1/C=CC=CC1
InChIInChI=1S/C26H31BO2/c1-8-23(19(2)21-15-11-9-12-16-21)20(3)24(22-17-13-10-14-18-22)27-28-25(4,5)26(6,7)29-27/h8-17H,1-2,18H2,3-7H3/b23-20-,24-22+
InChIKeyLUFVCXLZWHSXQT-JVVTXYFXSA-N
MW386.34 g/mol
LogP6.65
Rot. Bonds5

About 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 143893858) has the molecular formula C26H31BO2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID143893858
Molecular FormulaC26H31BO2
Molecular Weight386.34 g/mol
Exact Mass386.24
IUPAC Name2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C/C(C(=C)c1ccccc1)=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C1/C=CC=CC1
InChIInChI=1S/C26H31BO2/c1-8-23(19(2)21-15-11-9-12-16-21)20(3)24(22-17-13-10-14-18-22)27-28-25(4,5)26(6,7)29-27/h8-17H,1-2,18H2,3-7H3/b23-20-,24-22+
InChIKeyLUFVCXLZWHSXQT-JVVTXYFXSA-N
XLogP6.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 56.65
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

2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174012224
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
N-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]ethanimine
CID 145442127
2-[1-(3-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46928619
2-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145390884
N'-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]-4-methylbenzenecarboximidamide
CID 142293657
3-phenylbuta-1,3-dien-2-ylbenzene;[(Z)-3-phenylbut-2-en-2-yl]benzene
CID 143250660
tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane
CID 71714704
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
[2,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-yl]-dimethyl-phenylsilane
CID 100945364

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 143893858) is 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C/C(C(=C)c1ccccc1)=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C1/C=CC=CC1.
What is the InChIKey of 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LUFVCXLZWHSXQT-JVVTXYFXSA-N. The full InChI is InChI=1S/C26H31BO2/c1-8-23(19(2)21-15-11-9-12-16-21)20(3)24(22-17-13-10-14-18-22)27-28-25(4,5)26(6,7)29-27/h8-17H,1-2,18H2,3-7H3/b23-20-,24-22+.
What are the key properties of 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 386.34 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,2Z)-1-cyclohexa-2,4-dien-1-ylidene-3-ethenyl-2-methyl-4-phenylpenta-2,4-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 143893858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).