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

C91H169B4FN26O12 — CID 139844450

IUPACtridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride
SMILESCc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C7H13N2.4BO3.FH/c13*1-6-5-8(3)7(2)9(6)4;4*2-1(3)4;/h13*5H,1-4H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyKKURNXPPGAJMBR-UHFFFAOYSA-M
MW1881.77 g/mol
LogP-12.72
Rot. Bonds

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

tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride (PubChem CID 139844450) has the molecular formula C91H169B4FN26O12 and a molecular weight of 1881.77 g/mol. Its IUPAC name is tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride.

Molecular Properties

Compound Nametridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride
PubChem CID139844450
Molecular FormulaC91H169B4FN26O12
Molecular Weight1881.77 g/mol
Exact Mass1881.38
IUPAC Nametridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride
SMILESCc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C7H13N2.4BO3.FH/c13*1-6-5-8(3)7(2)9(6)4;4*2-1(3)4;/h13*5H,1-4H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyKKURNXPPGAJMBR-UHFFFAOYSA-M
XLogP-12.72
TPSA391.25 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001881.77
LogP ≤ 5-12.72
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(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride?
The IUPAC name of tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride (CID 139844450) is tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride.
What is the SMILES notation for tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride?
The canonical SMILES for tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride is Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.Cc1c[n+](C)c(C)n1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride?
The InChIKey is KKURNXPPGAJMBR-UHFFFAOYSA-M. The full InChI is InChI=1S/13C7H13N2.4BO3.FH/c13*1-6-5-8(3)7(2)9(6)4;4*2-1(3)4;/h13*5H,1-4H3;;;;;1H/q13*+1;4*-3;/p-1.
What are the key properties of tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride?
tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride has a molecular weight of 1881.77 g/mol, XLogP of -12.72, 0 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tridecakis(1,2,3,4-tetramethylimidazol-1-ium);tetraborate;fluoride is sourced from PubChem (CID 139844450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).