1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione

C28H36B2O6 — CID 59616952

IUPAC1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
SMILESCC1(C)OB(c2ccc(C(=O)CCC(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C28H36B2O6/c1-25(2)26(3,4)34-29(33-25)21-13-9-19(10-14-21)23(31)17-18-24(32)20-11-15-22(16-12-20)30-35-27(5,6)28(7,8)36-30/h9-16H,17-18H2,1-8H3
InChIKeyHFGBWCNGHNRESY-UHFFFAOYSA-N
MW490.21 g/mol
LogP4.13
Rot. Bonds7

About 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione

1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione (PubChem CID 59616952) has the molecular formula C28H36B2O6 and a molecular weight of 490.21 g/mol. Its IUPAC name is 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
PubChem CID59616952
Molecular FormulaC28H36B2O6
Molecular Weight490.21 g/mol
Exact Mass490.27
IUPAC Name1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
SMILESCC1(C)OB(c2ccc(C(=O)CCC(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C28H36B2O6/c1-25(2)26(3,4)34-29(33-25)21-13-9-19(10-14-21)23(31)17-18-24(32)20-11-15-22(16-12-20)30-35-27(5,6)28(7,8)36-30/h9-16H,17-18H2,1-8H3
InChIKeyHFGBWCNGHNRESY-UHFFFAOYSA-N
XLogP4.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677946
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 123895494
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 75487306
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
(2,5-dihydroxypyrrol-1-yl) 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 91493514
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 172647443

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione?
The IUPAC name of 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione (CID 59616952) is 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione?
The canonical SMILES for 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione is CC1(C)OB(c2ccc(C(=O)CCC(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C.
What is the InChIKey of 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione?
The InChIKey is HFGBWCNGHNRESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36B2O6/c1-25(2)26(3,4)34-29(33-25)21-13-9-19(10-14-21)23(31)17-18-24(32)20-11-15-22(16-12-20)30-35-27(5,6)28(7,8)36-30/h9-16H,17-18H2,1-8H3.
What are the key properties of 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione?
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione has a molecular weight of 490.21 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione is sourced from PubChem (CID 59616952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).