4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate

C64H40BrCl3F12Fe2N8O4P2 — CID 139178150

IUPAC4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+3].[Fe+3].[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/C16H11BrN2O.3C16H11ClN2O.2F6P.2Fe/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*1-7(2,3,4,5)6;;/h4*1-10,20H;;;;/q;;;;2*-1;2*+3/p-4/b;2*19-10+;;;;;
InChIKeyAQQLJQATNNLKKV-JGNPTXQRSA-J
MW1572.95 g/mol
LogP21.72
Rot. Bonds8

About 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate

4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate (PubChem CID 139178150) has the molecular formula C64H40BrCl3F12Fe2N8O4P2 and a molecular weight of 1572.95 g/mol. Its IUPAC name is 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate.

Molecular Properties

Compound Name4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate
PubChem CID139178150
Molecular FormulaC64H40BrCl3F12Fe2N8O4P2
Molecular Weight1572.95 g/mol
Exact Mass1569.94
IUPAC Name4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+3].[Fe+3].[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/C16H11BrN2O.3C16H11ClN2O.2F6P.2Fe/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*1-7(2,3,4,5)6;;/h4*1-10,20H;;;;/q;;;;2*-1;2*+3/p-4/b;2*19-10+;;;;;
InChIKeyAQQLJQATNNLKKV-JGNPTXQRSA-J
XLogP21.72
TPSA193.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.95
LogP ≤ 521.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate
CID 139165227
Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate
CID 139165383
Bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(2+)
CID 139187307
Tetrakis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(2+))
CID 139187308
[Fe(qsal-Cl)(qsal-Br)]NCS MeOH
CID 139178147

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate?
The IUPAC name of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate (CID 139178150) is 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate.
What is the SMILES notation for 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate?
The canonical SMILES for 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+3].[Fe+3].[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1C=Nc1cccc2cccnc12.
What is the InChIKey of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate?
The InChIKey is AQQLJQATNNLKKV-JGNPTXQRSA-J. The full InChI is InChI=1S/C16H11BrN2O.3C16H11ClN2O.2F6P.2Fe/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*1-7(2,3,4,5)6;;/h4*1-10,20H;;;;/q;;;;2*-1;2*+3/p-4/b;2*19-10+;;;;;.
What are the key properties of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate?
4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate has a molecular weight of 1572.95 g/mol, XLogP of 21.72, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;tris(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));dihexafluorophosphate is sourced from PubChem (CID 139178150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).