4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane

C25H38B2O4 — CID 122398650

IUPAC4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
SMILESC=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C(\CCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H38B2O4/c1-18(2)21(27-30-24(7,8)25(9,10)31-27)20(17-16-19-14-12-11-13-15-19)26-28-22(3,4)23(5,6)29-26/h11-15H,1,16-17H2,2-10H3/b21-20-
InChIKeyDNMOVIYUOUVBSY-MRCUWXFGSA-N
MW424.20 g/mol
LogP5.75
Rot. Bonds6

About 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane (PubChem CID 122398650) has the molecular formula C25H38B2O4 and a molecular weight of 424.20 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
PubChem CID122398650
Molecular FormulaC25H38B2O4
Molecular Weight424.20 g/mol
Exact Mass424.30
IUPAC Name4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
SMILESC=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C(\CCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H38B2O4/c1-18(2)21(27-30-24(7,8)25(9,10)31-27)20(17-16-19-14-12-11-13-15-19)26-28-22(3,4)23(5,6)29-26/h11-15H,1,16-17H2,2-10H3/b21-20-
InChIKeyDNMOVIYUOUVBSY-MRCUWXFGSA-N
XLogP5.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.20
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
CID 132917896
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795
2-[(E)-1,3-diphenylpent-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46220785
methyl-diphenyl-[(2S)-2-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enyl]silane
CID 101486287
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-triphenylsilane
CID 139833210
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
trimethyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]silane
CID 102226563
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194
N-benzyl-4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
CID 132579515
[(E)-3-methylidenehex-4-enyl]benzene
CID 15074252

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane (CID 122398650) is 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane is C=C(C)/C(B1OC(C)(C)C(C)(C)O1)=C(\CCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane?
The InChIKey is DNMOVIYUOUVBSY-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H38B2O4/c1-18(2)21(27-30-24(7,8)25(9,10)31-27)20(17-16-19-14-12-11-13-15-19)26-28-22(3,4)23(5,6)29-26/h11-15H,1,16-17H2,2-10H3/b21-20-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane has a molecular weight of 424.20 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(3Z)-5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-3,5-dien-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 122398650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).