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

C33H64B4O8 — CID 154713112

IUPAC4,4,5,5-tetramethyl-2-[1,9,9-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(CCCCCCCC(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/C33H64B4O8/c1-26(2)27(3,4)39-34(38-26)24(35-40-28(5,6)29(7,8)41-35)22-20-18-17-19-21-23-25(36-42-30(9,10)31(11,12)43-36)37-44-32(13,14)33(15,16)45-37/h24-25H,17-23H2,1-16H3
InChIKeyLLYVLFDPLWXEFD-UHFFFAOYSA-N
MW632.12 g/mol
LogP7.90
Rot. Bonds12

About 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

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 (PubChem CID 154713112) has the molecular formula C33H64B4O8 and a molecular weight of 632.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1,9,9-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
PubChem CID154713112
Molecular FormulaC33H64B4O8
Molecular Weight632.12 g/mol
Exact Mass632.50
IUPAC Name4,4,5,5-tetramethyl-2-[1,9,9-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(CCCCCCCC(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/C33H64B4O8/c1-26(2)27(3,4)39-34(38-26)24(35-40-28(5,6)29(7,8)41-35)22-20-18-17-19-21-23-25(36-42-30(9,10)31(11,12)43-36)37-44-32(13,14)33(15,16)45-37/h24-25H,17-23H2,1-16H3
InChIKeyLLYVLFDPLWXEFD-UHFFFAOYSA-N
XLogP7.90
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
2-[(2R)-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101897824
CID 139038606
CID 139038606
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'''-((3R,5S,7S,9R)-2,10-dimethylundecane-3,5,7,9-tetrayl)tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 165416692
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
2-[1-Cyclohexyl-1,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166440799
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
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
Icosane;4,4,5,5-tetramethyl-2-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]tetradecyl]-1,3,2-dioxaborolane
CID 173503515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C(CCCCCCCC(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-[1,9,9-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane?
The InChIKey is LLYVLFDPLWXEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64B4O8/c1-26(2)27(3,4)39-34(38-26)24(35-40-28(5,6)29(7,8)41-35)22-20-18-17-19-21-23-25(36-42-30(9,10)31(11,12)43-36)37-44-32(13,14)33(15,16)45-37/h24-25H,17-23H2,1-16H3.
What are the key properties of 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?
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 has a molecular weight of 632.12 g/mol, XLogP of 7.90, 12 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-[1,9,9-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154713112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).