dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)

C36H40F16N4O14S4Zn2 — CID 139098429

IUPACdizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)
SMILESC1CCOC1.C1CCOC1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/4C6H6FN.2C4H8O.4CHF3O3S.2Zn/c4*7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;4*2-1(3,4)8(5,6)7;;/h4*1-4H,8H2;2*1-4H2;4*(H,5,6,7);;/q;;;;;;;;;;2*+2/p-4
InChIKeyKXBWEURJWKLXRD-UHFFFAOYSA-J
MW1315.75 g/mol
LogP7.43
Rot. Bonds

About dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)

dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate) (PubChem CID 139098429) has the molecular formula C36H40F16N4O14S4Zn2 and a molecular weight of 1315.75 g/mol. Its IUPAC name is dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namedizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)
PubChem CID139098429
Molecular FormulaC36H40F16N4O14S4Zn2
Molecular Weight1315.75 g/mol
Exact Mass1311.98
IUPAC Namedizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)
SMILESC1CCOC1.C1CCOC1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].[Zn+2]
InChIInChI=1S/4C6H6FN.2C4H8O.4CHF3O3S.2Zn/c4*7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;4*2-1(3,4)8(5,6)7;;/h4*1-4H,8H2;2*1-4H2;4*(H,5,6,7);;/q;;;;;;;;;;2*+2/p-4
InChIKeyKXBWEURJWKLXRD-UHFFFAOYSA-J
XLogP7.43
TPSA351.34 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.75
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate) 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 dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)?
The IUPAC name of dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate) (CID 139098429) is dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate) is C1CCOC1.C1CCOC1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.Nc1ccc(F)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)?
The InChIKey is KXBWEURJWKLXRD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H6FN.2C4H8O.4CHF3O3S.2Zn/c4*7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;4*2-1(3,4)8(5,6)7;;/h4*1-4H,8H2;2*1-4H2;4*(H,5,6,7);;/q;;;;;;;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate)?
dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate) has a molecular weight of 1315.75 g/mol, XLogP of 7.43, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(4-fluoroaniline);oxolane;tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139098429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).