tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride

C143H169B4FN26O12 — CID 139844466

IUPACtridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride
SMILESC[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C11H13N2.4BO3.FH/c13*1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;4*2-1(3)4;/h13*2-8,10H,9H2,1H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyMRUPWOJJFWYTMW-UHFFFAOYSA-M
MW2506.34 g/mol
LogP-1.10
Rot. Bonds26

About tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride

tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride (PubChem CID 139844466) has the molecular formula C143H169B4FN26O12 and a molecular weight of 2506.34 g/mol. Its IUPAC name is tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride.

Molecular Properties

Compound Nametridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride
PubChem CID139844466
Molecular FormulaC143H169B4FN26O12
Molecular Weight2506.34 g/mol
Exact Mass2505.38
IUPAC Nametridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride
SMILESC[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C11H13N2.4BO3.FH/c13*1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;4*2-1(3)4;/h13*2-8,10H,9H2,1H3;;;;;1H/q13*+1;4*-3;/p-1
InChIKeyMRUPWOJJFWYTMW-UHFFFAOYSA-M
XLogP-1.10
TPSA391.25 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms186
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002506.34
LogP ≤ 5-1.10
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-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride?
The IUPAC name of tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride (CID 139844466) is tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride.
What is the SMILES notation for tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride?
The canonical SMILES for tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride is C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.C[n+]1ccn(Cc2ccccc2)c1.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride?
The InChIKey is MRUPWOJJFWYTMW-UHFFFAOYSA-M. The full InChI is InChI=1S/13C11H13N2.4BO3.FH/c13*1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;4*2-1(3)4;/h13*2-8,10H,9H2,1H3;;;;;1H/q13*+1;4*-3;/p-1.
What are the key properties of tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride?
tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride has a molecular weight of 2506.34 g/mol, XLogP of -1.10, 26 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tridecakis(1-benzyl-3-methylimidazol-3-ium);tetraborate;fluoride is sourced from PubChem (CID 139844466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).