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

C34H62B4O8 — CID 166440801

IUPAC4,4,5,5-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
SMILESCCCCC#CCCC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C34H62B4O8/c1-18-19-20-21-22-23-24-34(37-43-30(10,11)31(12,13)44-37,38-45-32(14,15)33(16,17)46-38)25(35-39-26(2,3)27(4,5)40-35)36-41-28(6,7)29(8,9)42-36/h25H,18-20,23-24H2,1-17H3
InChIKeyNOUHFDHDDYLSTJ-UHFFFAOYSA-N
MW642.11 g/mol
LogP7.52
Rot. Bonds9

About 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

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 (PubChem CID 166440801) has the molecular formula C34H62B4O8 and a molecular weight of 642.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,5,5-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
PubChem CID166440801
Molecular FormulaC34H62B4O8
Molecular Weight642.11 g/mol
Exact Mass642.48
IUPAC Name4,4,5,5-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
SMILESCCCCC#CCCC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C34H62B4O8/c1-18-19-20-21-22-23-24-34(37-43-30(10,11)31(12,13)44-37,38-45-32(14,15)33(16,17)46-38)25(35-39-26(2,3)27(4,5)40-35)36-41-28(6,7)29(8,9)42-36/h25H,18-20,23-24H2,1-17H3
InChIKeyNOUHFDHDDYLSTJ-UHFFFAOYSA-N
XLogP7.52
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 57.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
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
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)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
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
1,1,2,2-Tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethene
CID 168441010
4,4,5,5-Tetramethyl-2-[1,1,3,3-tetrakis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane
CID 177454416
4,4,5,5-Tetramethyl-2-[1,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 177595912

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC#CCCC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)C(B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is NOUHFDHDDYLSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62B4O8/c1-18-19-20-21-22-23-24-34(37-43-30(10,11)31(12,13)44-37,38-45-32(14,15)33(16,17)46-38)25(35-39-26(2,3)27(4,5)40-35)36-41-28(6,7)29(8,9)42-36/h25H,18-20,23-24H2,1-17H3.
What are the key properties of 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?
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 has a molecular weight of 642.11 g/mol, XLogP of 7.52, 9 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-[1,1,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-5-yn-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 166440801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).