tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride

C117H221B4FN26O12 — CID 139844458

IUPACtridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride
SMILESCCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C9H17N2.4BO3.FH/c13*1-5-9-10(4)8(3)7-11(9)6-2;4*2-1(3)4;/h13*7H,5-6H2,1-4H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyPCYNVLLZOOKDGR-UHFFFAOYSA-M
MW2246.47 g/mol
LogP-3.14
Rot. Bonds26

About tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride

tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride (PubChem CID 139844458) has the molecular formula C117H221B4FN26O12 and a molecular weight of 2246.47 g/mol. Its IUPAC name is tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride.

Molecular Properties

Compound Nametridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride
PubChem CID139844458
Molecular FormulaC117H221B4FN26O12
Molecular Weight2246.47 g/mol
Exact Mass2245.78
IUPAC Nametridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride
SMILESCCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C9H17N2.4BO3.FH/c13*1-5-9-10(4)8(3)7-11(9)6-2;4*2-1(3)4;/h13*7H,5-6H2,1-4H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyPCYNVLLZOOKDGR-UHFFFAOYSA-M
XLogP-3.14
TPSA391.25 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002246.47
LogP ≤ 5-3.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride?
The IUPAC name of tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride (CID 139844458) is tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride.
What is the SMILES notation for tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride?
The canonical SMILES for tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride is CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.CCc1n(C)c(C)c[n+]1CC.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride?
The InChIKey is PCYNVLLZOOKDGR-UHFFFAOYSA-M. The full InChI is InChI=1S/13C9H17N2.4BO3.FH/c13*1-5-9-10(4)8(3)7-11(9)6-2;4*2-1(3)4;/h13*7H,5-6H2,1-4H3;;;;;1H/q13*+1;4*-3;/p-1.
What are the key properties of tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride?
tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride has a molecular weight of 2246.47 g/mol, XLogP of -3.14, 26 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tridecakis(1,2-diethyl-3,4-dimethylimidazol-1-ium);tetraborate;fluoride is sourced from PubChem (CID 139844458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).