bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide

C58H44BBr2Cl4FeN4O2 — CID 139178148

IUPACbis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide
SMILESClCCl.ClCCl.[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C16H11BrN2O.2CH2Cl2.Fe/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*2-1-3;/h1-20H;2*1-10,20H;2*1H2;/q-1;;;;;+3/p-2/b;19-10+;;;;
InChIKeyXYADHQWLWDWRHM-AGQRWCSLSA-L
MW1197.29 g/mol
LogP13.55
Rot. Bonds8

About bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide

bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide (PubChem CID 139178148) has the molecular formula C58H44BBr2Cl4FeN4O2 and a molecular weight of 1197.29 g/mol. Its IUPAC name is bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide.

Molecular Properties

Compound Namebis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide
PubChem CID139178148
Molecular FormulaC58H44BBr2Cl4FeN4O2
Molecular Weight1197.29 g/mol
Exact Mass1193.00
IUPAC Namebis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide
SMILESClCCl.ClCCl.[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.2C16H11BrN2O.2CH2Cl2.Fe/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*2-1-3;/h1-20H;2*1-10,20H;2*1H2;/q-1;;;;;+3/p-2/b;19-10+;;;;
InChIKeyXYADHQWLWDWRHM-AGQRWCSLSA-L
XLogP13.55
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.29
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide?
The IUPAC name of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide (CID 139178148) is bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide.
What is the SMILES notation for bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide?
The canonical SMILES for bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide is ClCCl.ClCCl.[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide?
The InChIKey is XYADHQWLWDWRHM-AGQRWCSLSA-L. The full InChI is InChI=1S/C24H20B.2C16H11BrN2O.2CH2Cl2.Fe/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*2-1-3;/h1-20H;2*1-10,20H;2*1H2;/q-1;;;;;+3/p-2/b;19-10+;;;;.
What are the key properties of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide?
bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide has a molecular weight of 1197.29 g/mol, XLogP of 13.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide is sourced from PubChem (CID 139178148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).