ChemFOnt: Showing chemical card for 2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid (CFc000234918)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:11 UTC

Chemfont ID

CFc000234918

Molecule Identification

Common Name

2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid

Definition

Based on a literature review very few articles have been published on 2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonate	Generator
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulphonate	Generator
2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulphonic acid	Generator

Chemical Formula

C₄₄H₃₂N₄O₃S

Average Molecular Weight

696.83

Monoisotopic Molecular Weight

696.21951208

IUPAC Name

5,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,15,17,19-decaene-2-sulfonic acid

Traditional Name

5,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11,13,15,17,19-decaene-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=C2/N\C(\C=C2)=C(/C2=CC=C(N2)\C(=C2/N\C(\C=C2)=C(/C2=C(C=C\1N2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H32N4O3S/c49-52(50,51)44-38-26-25-36(47-38)41(30-17-9-3-10-18-30)34-22-21-33(45-34)40(29-15-7-2-8-16-29)35-23-24-37(46-35)42(31-19-11-4-12-20-31)43-32(27-39(44)48-43)28-13-5-1-6-14-28/h1-27,45-48H,(H,49,50,51)/b40-33-,40-35-,41-34-,41-36-,42-37-,43-42-,44-38+,44-39+

InChI Key

KEVGQIWWJVJACU-KYZDZXIUSA-N

Chemical Taxonomy

Classification

Not classified

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	0.00029 g/L	ALOGPS
logP	5.02	ALOGPS
logP	10.23	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-0.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	117.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	207.14 m³·mol⁻¹	ChemAxon
Polarizability	77.87 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255393

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid (CFc000234918)

MOL for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D MOL for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D SDF for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D-SDF for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

PDB for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D PDB for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

SMILES for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

INCHI for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

Structure for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)

3D Structure for CFc000234918 (2,10,15,20-Tetraphenyl-21,22,23,24-tetrahydroporphyrin-5-sulfonic acid)