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

C26H32B2O6 — CID 68776148

IUPAC1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
SMILESCC1(C)OB(c2ccc(C(=O)C(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C26H32B2O6/c1-23(2)24(3,4)32-27(31-23)19-13-9-17(10-14-19)21(29)22(30)18-11-15-20(16-12-18)28-33-25(5,6)26(7,8)34-28/h9-16H,1-8H3
InChIKeyBDTMRQVYWGTPFO-UHFFFAOYSA-N
MW462.16 g/mol
LogP3.35
Rot. Bonds5

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

1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione (PubChem CID 68776148) has the molecular formula C26H32B2O6 and a molecular weight of 462.16 g/mol. Its IUPAC name is 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
PubChem CID68776148
Molecular FormulaC26H32B2O6
Molecular Weight462.16 g/mol
Exact Mass462.24
IUPAC Name1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
SMILESCC1(C)OB(c2ccc(C(=O)C(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C
InChIInChI=1S/C26H32B2O6/c1-23(2)24(3,4)32-27(31-23)19-13-9-17(10-14-19)21(29)22(30)18-11-15-20(16-12-18)28-33-25(5,6)26(7,8)34-28/h9-16H,1-8H3
InChIKeyBDTMRQVYWGTPFO-UHFFFAOYSA-N
XLogP3.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
(4-hydroxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 162386659
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
(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
2-(4-but-1-en-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145014967
(3-chlorophenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 75487306
6-azaspiro[2.5]octan-6-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 172647443
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 75486799
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione (CID 68776148) is 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione is CC1(C)OB(c2ccc(C(=O)C(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C.
What is the InChIKey of 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione?
The InChIKey is BDTMRQVYWGTPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32B2O6/c1-23(2)24(3,4)32-27(31-23)19-13-9-17(10-14-19)21(29)22(30)18-11-15-20(16-12-18)28-33-25(5,6)26(7,8)34-28/h9-16H,1-8H3.
What are the key properties of 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione?
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione has a molecular weight of 462.16 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 68776148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).