4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

C25H48B4O8 — CID 132837451

IUPAC4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C25H48B4O8/c1-17(2)18(3,4)31-26(30-17)25(27-32-19(5,6)20(7,8)33-27,28-34-21(9,10)22(11,12)35-28)29-36-23(13,14)24(15,16)37-29/h1-16H3
InChIKeyZBVUQRVVZNCUNU-UHFFFAOYSA-N
MW519.90 g/mol
LogP4.71
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (PubChem CID 132837451) has the molecular formula C25H48B4O8 and a molecular weight of 519.90 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
PubChem CID132837451
Molecular FormulaC25H48B4O8
Molecular Weight519.90 g/mol
Exact Mass520.37
IUPAC Name4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C25H48B4O8/c1-17(2)18(3,4)31-26(30-17)25(27-32-19(5,6)20(7,8)33-27,28-34-21(9,10)22(11,12)35-28)29-36-23(13,14)24(15,16)37-29/h1-16H3
InChIKeyZBVUQRVVZNCUNU-UHFFFAOYSA-N
XLogP4.71
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.90
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,4,4',4',5,5,5',5'-Octamethyl-2,2'-bi(1,3,2-dioxaborolane) 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane)
CID 90313861
CID 139038606
CID 139038606
4,4,5,5-Tetramethyl-2-[1,9,9-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
CID 154713112
CID 162417351
CID 162417351
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butyl]-1,3,2-dioxaborolane
CID 164680836
2,2',2'',2'''-((2R,4R)-Pentane-1,2,4,5-tetrayl)tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416682
4,4,5,5-Tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane
CID 166440801
4,4,5,5-Tetramethyl-2-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]-1,3,2-dioxaborolane
CID 176421668
2,2',2''-(Bromomethanetriyl)tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 289205
2-[Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 85828372
CID 141504423
CID 141504423
Ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane
CID 157344225

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane (CID 132837451) is 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is CC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
The InChIKey is ZBVUQRVVZNCUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48B4O8/c1-17(2)18(3,4)31-26(30-17)25(27-32-19(5,6)20(7,8)33-27,28-34-21(9,10)22(11,12)35-28)29-36-23(13,14)24(15,16)37-29/h1-16H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane has a molecular weight of 519.90 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 132837451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).