octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)

C72H136B4F4N16O8 — CID 173003963

IUPACoctakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
SMILESCCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C9H17N2.4BFO2/c8*1-4-5-6-11-8-7-10(3)9(11)2;4*2-1(3)4/h8*7-8H,4-6H2,1-3H3;;;;/q8*+1;4*-2
InChIKeyWIVHZEISLVFJSK-UHFFFAOYSA-N
MW1473.22 g/mol
LogP2.01
Rot. Bonds24

About octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)

octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) (PubChem CID 173003963) has the molecular formula C72H136B4F4N16O8 and a molecular weight of 1473.22 g/mol. Its IUPAC name is octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane).

Molecular Properties

Compound Nameoctakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
PubChem CID173003963
Molecular FormulaC72H136B4F4N16O8
Molecular Weight1473.22 g/mol
Exact Mass1473.10
IUPAC Nameoctakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
SMILESCCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C9H17N2.4BFO2/c8*1-4-5-6-11-8-7-10(3)9(11)2;4*2-1(3)4/h8*7-8H,4-6H2,1-3H3;;;;/q8*+1;4*-2
InChIKeyWIVHZEISLVFJSK-UHFFFAOYSA-N
XLogP2.01
TPSA254.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
CID 162092201
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
CID 173015373

Frequently Asked Questions

What is the IUPAC name of octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
The IUPAC name of octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) (CID 173003963) is octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane).
What is the SMILES notation for octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
The canonical SMILES for octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) is CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
The InChIKey is WIVHZEISLVFJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/8C9H17N2.4BFO2/c8*1-4-5-6-11-8-7-10(3)9(11)2;4*2-1(3)4/h8*7-8H,4-6H2,1-3H3;;;;/q8*+1;4*-2.
What are the key properties of octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)?
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) has a molecular weight of 1473.22 g/mol, XLogP of 2.01, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane) is sourced from PubChem (CID 173003963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).