2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione

C36H66B2O6 — CID 541432

IUPAC2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione
SMILESCCCCCCCCCCCCCCCCB1OC(=O)C2=C(O1)C(=O)OB(CCCCCCCCCCCCCCCC)O2
InChIInChI=1S/C36H66B2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-41-33-34(35(39)43-37)42-38(44-36(33)40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyHQJBIGQAXIYXAQ-UHFFFAOYSA-N
MW616.54 g/mol
LogP11.28
Rot. Bonds30

About 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione

2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione (PubChem CID 541432) has the molecular formula C36H66B2O6 and a molecular weight of 616.54 g/mol. Its IUPAC name is 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione.

Molecular Properties

Compound Name2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione
PubChem CID541432
Molecular FormulaC36H66B2O6
Molecular Weight616.54 g/mol
Exact Mass616.50
IUPAC Name2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione
SMILESCCCCCCCCCCCCCCCCB1OC(=O)C2=C(O1)C(=O)OB(CCCCCCCCCCCCCCCC)O2
InChIInChI=1S/C36H66B2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-41-33-34(35(39)43-37)42-38(44-36(33)40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyHQJBIGQAXIYXAQ-UHFFFAOYSA-N
XLogP11.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione with MolForge

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Related Compounds

(5Z)-5-benzylidene-2-butyl-1,3,2-dioxaborolan-4-one
CID 5370678
4,9,14-trioctyl-3,5,8,10,13,15-hexaoxa-4,9,14-triboratetracyclo[9.4.0.02,6.07,12]pentadecane
CID 607155
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
2-butyl-6-methyl-1,3,2-dioxaborinan-4-one
CID 551048
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535

Frequently Asked Questions

What is the IUPAC name of 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione?
The IUPAC name of 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione (CID 541432) is 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione.
What is the SMILES notation for 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione?
The canonical SMILES for 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione is CCCCCCCCCCCCCCCCB1OC(=O)C2=C(O1)C(=O)OB(CCCCCCCCCCCCCCCC)O2.
What is the InChIKey of 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione?
The InChIKey is HQJBIGQAXIYXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66B2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-41-33-34(35(39)43-37)42-38(44-36(33)40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione?
2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione has a molecular weight of 616.54 g/mol, XLogP of 11.28, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihexadecyl-[1,3,2]dioxaborinino[5,4-d][1,3,2]dioxaborinine-4,8-dione is sourced from PubChem (CID 541432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).