ChemFOnt: Showing chemical card for 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid (CFc000226154)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:10 UTC

Chemfont ID

CFc000226154

Molecule Identification

Common Name

4,7-Diphenyl-1,10-phenanthrolinesulphonic acid

Definition

4,7-Diphenyl-1,10-phenanthrolinesulphonic acid, also known as bathophenanthroline sulfonate, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,7-Diphenyl-1,10-phenanthrolinesulfonate	Generator
4,7-Diphenyl-1,10-phenanthrolinesulfonic acid	Generator
4,7-Diphenyl-1,10-phenanthrolinesulphonate	Generator
4,7-Diphenylphenanthroline sulfonate	HMDB
Bathophenanthroline sulfonate	HMDB

Chemical Formula

C₂₄H₁₆N₂O₃S

Average Molecular Weight

412.46

Monoisotopic Molecular Weight

412.088163557

IUPAC Name

4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

Traditional Name

4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=NC2=C(C=CC3=C(C=CN=C23)C2=CC=CC=C2)C(=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29)

InChI Key

MTTXOJBNIMHBIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
1,10-phenanthroline
4-phenylpyridine
Arylsulfonic acid or derivatives
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.56	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	5.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.11 m³·mol⁻¹	ChemAxon
Polarizability	43.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246618

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2300850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036973

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid (CFc000226154)

MOL for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D MOL for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D SDF for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D-SDF for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

PDB for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D PDB for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

SMILES for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

INCHI for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

Structure for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D Structure for CFc000226154 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)