4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane

C22H34B2O5 — CID 177491949

IUPAC4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane
SMILESC/C(=C\C(B1OC(C)(C)C(C)(C)O1)c1ccccc1)OB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34B2O5/c1-16(25-24-28-21(6,7)22(8,9)29-24)15-18(17-13-11-10-12-14-17)23-26-19(2,3)20(4,5)27-23/h10-15,18H,1-9H3/b16-15+
InChIKeyJSCYCVIGARHTGY-FOCLMDBBSA-N
MW400.13 g/mol
LogP4.91
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane (PubChem CID 177491949) has the molecular formula C22H34B2O5 and a molecular weight of 400.13 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane
PubChem CID177491949
Molecular FormulaC22H34B2O5
Molecular Weight400.13 g/mol
Exact Mass400.26
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane
SMILESC/C(=C\C(B1OC(C)(C)C(C)(C)O1)c1ccccc1)OB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34B2O5/c1-16(25-24-28-21(6,7)22(8,9)29-24)15-18(17-13-11-10-12-14-17)23-26-19(2,3)20(4,5)27-23/h10-15,18H,1-9H3/b16-15+
InChIKeyJSCYCVIGARHTGY-FOCLMDBBSA-N
XLogP4.91
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.13
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[(1R)-1-phenyl-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 139203595
4,4,5,5-tetramethyl-2-(1-phenylethoxy)-1,3,2-dioxaborolane
CID 102508609
4,4,5,5-tetramethyl-2-(1-phenylpropoxy)-1,3,2-dioxaborolane
CID 132609190
(E)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 102452468
4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
CID 162398084
4,4,5,5-tetramethyl-2-[(2R,3R)-3-phenylpent-4-en-2-yl]-1,3,2-dioxaborolane
CID 177451955
2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139254233
4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol
CID 122381145
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenoxyphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477859
4,4,5,5-tetramethyl-2-[(Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane
CID 101353112
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102503580

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane (CID 177491949) is 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane is C/C(=C\C(B1OC(C)(C)C(C)(C)O1)c1ccccc1)OB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane?
The InChIKey is JSCYCVIGARHTGY-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H34B2O5/c1-16(25-24-28-21(6,7)22(8,9)29-24)15-18(17-13-11-10-12-14-17)23-26-19(2,3)20(4,5)27-23/h10-15,18H,1-9H3/b16-15+.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane has a molecular weight of 400.13 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-yl]oxy-1,3,2-dioxaborolane is sourced from PubChem (CID 177491949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).