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

C78H143B4FN26O12 — CID 139844476

IUPACtridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride
SMILESCc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C6H11N2.4BO3.FH/c13*1-6-4-7(2)5-8(6)3;4*2-1(3)4;/h13*4-5H,1-3H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyHBKUDTXXEDPHKC-UHFFFAOYSA-M
MW1699.42 g/mol
LogP-16.73
Rot. Bonds

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

tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride (PubChem CID 139844476) has the molecular formula C78H143B4FN26O12 and a molecular weight of 1699.42 g/mol. Its IUPAC name is tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride.

Molecular Properties

Compound Nametridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride
PubChem CID139844476
Molecular FormulaC78H143B4FN26O12
Molecular Weight1699.42 g/mol
Exact Mass1699.17
IUPAC Nametridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride
SMILESCc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C6H11N2.4BO3.FH/c13*1-6-4-7(2)5-8(6)3;4*2-1(3)4;/h13*4-5H,1-3H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyHBKUDTXXEDPHKC-UHFFFAOYSA-M
XLogP-16.73
TPSA391.25 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001699.42
LogP ≤ 5-16.73
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'}

Analyze tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride?
The IUPAC name of tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride (CID 139844476) is tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride.
What is the SMILES notation for tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride?
The canonical SMILES for tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride is Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.Cc1c[n+](C)cn1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride?
The InChIKey is HBKUDTXXEDPHKC-UHFFFAOYSA-M. The full InChI is InChI=1S/13C6H11N2.4BO3.FH/c13*1-6-4-7(2)5-8(6)3;4*2-1(3)4;/h13*4-5H,1-3H3;;;;;1H/q13*+1;4*-3;/p-1.
What are the key properties of tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride?
tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride has a molecular weight of 1699.42 g/mol, XLogP of -16.73, 0 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tridecakis(1,3,4-trimethylimidazol-1-ium);tetraborate;fluoride is sourced from PubChem (CID 139844476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).