5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane

C44H46B2O4 — CID 161120912

IUPAC5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)OC1.CC1(C)COB(C=C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C25H25BO2.C19H21BO2/c1-25(2)18-27-26(28-19-25)24(22-16-10-5-11-17-22)23(20-12-6-3-7-13-20)21-14-8-4-9-15-21;1-19(2)14-21-20(22-15-19)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-17H,18-19H2,1-2H3;3-13H,14-15H2,1-2H3
InChIKeyUKXXZVSQJRSIIZ-UHFFFAOYSA-N
MW660.47 g/mol
LogP9.96
Rot. Bonds7

About 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane

5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 161120912) has the molecular formula C44H46B2O4 and a molecular weight of 660.47 g/mol. Its IUPAC name is 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID161120912
Molecular FormulaC44H46B2O4
Molecular Weight660.47 g/mol
Exact Mass660.36
IUPAC Name5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCC1(C)COB(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)OC1.CC1(C)COB(C=C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C25H25BO2.C19H21BO2/c1-25(2)18-27-26(28-19-25)24(22-16-10-5-11-17-22)23(20-12-6-3-7-13-20)21-14-8-4-9-15-21;1-19(2)14-21-20(22-15-19)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-17H,18-19H2,1-2H3;3-13H,14-15H2,1-2H3
InChIKeyUKXXZVSQJRSIIZ-UHFFFAOYSA-N
XLogP9.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.47
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane with MolForge

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Related Compounds

2-[(E)-1,2-bis(2-bromophenyl)-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)ethenyl]-5,5-dimethyl-1,3,2-dioxaborinane
CID 102189371
2-[(E)-2-(4-chlorophenyl)-2-phenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101495067
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-phenylmethanone
CID 135072391
2-[(Z)-2-(3-fluorophenyl)-2-(4-fluorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172638908
2-[2,2-bis(4-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101360250
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
5,5-dimethyl-2-[(1E)-4-methylpenta-1,3-dienyl]-1,3,2-dioxaborinane
CID 14927829
1-bromo-4-[(Z)-1-phenylprop-1-enyl]benzene
CID 71096941
1-methyl-2-(1-phenylprop-1-enyl)benzene
CID 54442405
1-methyl-3-(1-phenylprop-1-enyl)benzene
CID 54065155
N,N-dimethyl-4-[(E)-1-phenylprop-1-enyl]aniline
CID 5382979

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 161120912) is 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane is CC1(C)COB(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)OC1.CC1(C)COB(C=C(c2ccccc2)c2ccccc2)OC1.
What is the InChIKey of 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is UKXXZVSQJRSIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BO2.C19H21BO2/c1-25(2)18-27-26(28-19-25)24(22-16-10-5-11-17-22)23(20-12-6-3-7-13-20)21-14-8-4-9-15-21;1-19(2)14-21-20(22-15-19)13-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-17H,18-19H2,1-2H3;3-13H,14-15H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 660.47 g/mol, XLogP of 9.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(1,2,2-triphenylethenyl)-1,3,2-dioxaborinane;2-(2,2-diphenylethenyl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 161120912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).