octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)

C88H64B4Cl8F28N8O32S8 — CID 173223906

IUPACoctakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)
SMILESC[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C11H8ClF3NO3S.4BFO2/c8*1-16-8-5-3-2-4-7(8)9(6-10(16)12)19-20(17,18)11(13,14)15;4*2-1(3)4/h8*2-6H,1H3;;;;/q8*+1;4*-2
InChIKeyFXPMGUCWUZMKHN-UHFFFAOYSA-N
MW2860.86 g/mol
LogP11.01
Rot. Bonds16

About octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)

octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane) (PubChem CID 173223906) has the molecular formula C88H64B4Cl8F28N8O32S8 and a molecular weight of 2860.86 g/mol. Its IUPAC name is octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane).

Molecular Properties

Compound Nameoctakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)
PubChem CID173223906
Molecular FormulaC88H64B4Cl8F28N8O32S8
Molecular Weight2860.86 g/mol
Exact Mass2855.88
IUPAC Nameoctakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)
SMILESC[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F
InChIInChI=1S/8C11H8ClF3NO3S.4BFO2/c8*1-16-8-5-3-2-4-7(8)9(6-10(16)12)19-20(17,18)11(13,14)15;4*2-1(3)4/h8*2-6H,1H3;;;;/q8*+1;4*-2
InChIKeyFXPMGUCWUZMKHN-UHFFFAOYSA-N
XLogP11.01
TPSA562.48 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002860.86
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)?
The IUPAC name of octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane) (CID 173223906) is octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane).
What is the SMILES notation for octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)?
The canonical SMILES for octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane) is C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.C[n+]1c(Cl)cc(OS(=O)(=O)C(F)(F)F)c2ccccc21.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.
What is the InChIKey of octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)?
The InChIKey is FXPMGUCWUZMKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/8C11H8ClF3NO3S.4BFO2/c8*1-16-8-5-3-2-4-7(8)9(6-10(16)12)19-20(17,18)11(13,14)15;4*2-1(3)4/h8*2-6H,1H3;;;;/q8*+1;4*-2.
What are the key properties of octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane)?
octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane) has a molecular weight of 2860.86 g/mol, XLogP of 11.01, 16 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for octakis((2-chloro-1-methylquinolin-1-ium-4-yl) trifluoromethanesulfonate);tetrakis(fluoro(dioxido)borane) is sourced from PubChem (CID 173223906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).