hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)

C252H456B6F6N12O12 — CID 161419744

IUPAChexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/12C21H38N.6BFO2/c12*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;6*2-1(3)4/h12*15,17-18,20-21H,2-14,16,19H2,1H3;;;;;;/q12*+1;6*-2
InChIKeyVWOKKEJFHNUHCE-UHFFFAOYSA-N
MW4025.35 g/mol
LogP63.43
Rot. Bonds180

About hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)

hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium) (PubChem CID 161419744) has the molecular formula C252H456B6F6N12O12 and a molecular weight of 4025.35 g/mol. Its IUPAC name is hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium).

Molecular Properties

Compound Namehexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)
PubChem CID161419744
Molecular FormulaC252H456B6F6N12O12
Molecular Weight4025.35 g/mol
Exact Mass4023.59
IUPAC Namehexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/12C21H38N.6BFO2/c12*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;6*2-1(3)4/h12*15,17-18,20-21H,2-14,16,19H2,1H3;;;;;;/q12*+1;6*-2
InChIKeyVWOKKEJFHNUHCE-UHFFFAOYSA-N
XLogP63.43
TPSA323.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds180
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004025.35
LogP ≤ 563.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium
CID 141177193
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449

Frequently Asked Questions

What is the IUPAC name of hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)?
The IUPAC name of hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium) (CID 161419744) is hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium).
What is the SMILES notation for hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)?
The canonical SMILES for hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium) is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)?
The InChIKey is VWOKKEJFHNUHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/12C21H38N.6BFO2/c12*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;6*2-1(3)4/h12*15,17-18,20-21H,2-14,16,19H2,1H3;;;;;;/q12*+1;6*-2.
What are the key properties of hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)?
hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium) has a molecular weight of 4025.35 g/mol, XLogP of 63.43, 180 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium) is sourced from PubChem (CID 161419744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).