4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane

C38H72B6O12 — CID 132837452

IUPAC4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)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/C38H72B6O12/c1-25(2)26(3,4)46-39(45-25)37(40-47-27(5,6)28(7,8)48-40,41-49-29(9,10)30(11,12)50-41)38(42-51-31(13,14)32(15,16)52-42,43-53-33(17,18)34(19,20)54-43)44-55-35(21,22)36(23,24)56-44/h1-24H3
InChIKeyNHEJQJWGRXLLLK-UHFFFAOYSA-N
MW785.85 g/mol
LogP7.18
Rot. Bonds7

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

4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane (PubChem CID 132837452) has the molecular formula C38H72B6O12 and a molecular weight of 785.85 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
PubChem CID132837452
Molecular FormulaC38H72B6O12
Molecular Weight785.85 g/mol
Exact Mass786.56
IUPAC Name4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)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/C38H72B6O12/c1-25(2)26(3,4)46-39(45-25)37(40-47-27(5,6)28(7,8)48-40,41-49-29(9,10)30(11,12)50-41)38(42-51-31(13,14)32(15,16)52-42,43-53-33(17,18)34(19,20)54-43)44-55-35(21,22)36(23,24)56-44/h1-24H3
InChIKeyNHEJQJWGRXLLLK-UHFFFAOYSA-N
XLogP7.18
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.85
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

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
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
4,4,5,5-tetramethyl-2-[(1R,3R,5S,7S)-3,5,7,8-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[(2S,4S)-2,4,6-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]octyl]-1,3,2-dioxaborolane
CID 165416678
2,2',2'',2'''-((2R,4R)-Pentane-1,2,4,5-tetrayl)tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416682
2,2',2'',2''',2'''',2''''',2''''''-((2S,4S,6R,8R,10S)-tridecane-1,2,4,6,8,10,13-heptayl)heptakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416710
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
CID 141504423
CID 141504423
Ethane;formaldehyde;tetrakis(2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane);propane
CID 157344225
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 164967588

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane (CID 132837452) is 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane is CC1(C)OB(C(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)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-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane?
The InChIKey is NHEJQJWGRXLLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72B6O12/c1-25(2)26(3,4)46-39(45-25)37(40-47-27(5,6)28(7,8)48-40,41-49-29(9,10)30(11,12)50-41)38(42-51-31(13,14)32(15,16)52-42,43-53-33(17,18)34(19,20)54-43)44-55-35(21,22)36(23,24)56-44/h1-24H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane has a molecular weight of 785.85 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[1,1,2,2,2-pentakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 132837452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).