4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane

C28H40B2O4 — CID 165416659

IUPAC4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C[C@H](CCc2ccc(-c3ccccc3)cc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C28H40B2O4/c1-25(2)26(3,4)32-29(31-25)20-24(30-33-27(5,6)28(7,8)34-30)19-16-21-14-17-23(18-15-21)22-12-10-9-11-13-22/h9-15,17-18,24H,16,19-20H2,1-8H3/t24-/m0/s1
InChIKeyFEKAJKUNJGWXHJ-DEOSSOPVSA-N
MW462.25 g/mol
LogP6.84
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane (PubChem CID 165416659) has the molecular formula C28H40B2O4 and a molecular weight of 462.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
PubChem CID165416659
Molecular FormulaC28H40B2O4
Molecular Weight462.25 g/mol
Exact Mass462.31
IUPAC Name4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C[C@H](CCc2ccc(-c3ccccc3)cc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C28H40B2O4/c1-25(2)26(3,4)32-29(31-25)20-24(30-33-27(5,6)28(7,8)34-30)19-16-21-14-17-23(18-15-21)22-12-10-9-11-13-22/h9-15,17-18,24H,16,19-20H2,1-8H3/t24-/m0/s1
InChIKeyFEKAJKUNJGWXHJ-DEOSSOPVSA-N
XLogP6.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.25
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870
(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
CID 146168343
methoxy-dimethyl-[(1S)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 154719088
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
2,2,6,6-tetramethyl-1-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]oxypiperidine
CID 122393403
1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 132919216
4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane
CID 54597883

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane (CID 165416659) is 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane is CC1(C)OB(C[C@H](CCc2ccc(-c3ccccc3)cc2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane?
The InChIKey is FEKAJKUNJGWXHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H40B2O4/c1-25(2)26(3,4)32-29(31-25)20-24(30-33-27(5,6)28(7,8)34-30)19-16-21-14-17-23(18-15-21)22-12-10-9-11-13-22/h9-15,17-18,24H,16,19-20H2,1-8H3/t24-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane has a molecular weight of 462.25 g/mol, XLogP of 6.84, 7 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-[(2R)-4-(4-phenylphenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 165416659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).