ChemFOnt: Showing chemical card for 5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid (CFc000239943)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:15:25 UTC

Chemfont ID

CFc000239943

Molecule Identification

Common Name

5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid

Definition

2-{[5-({5-[(2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-1H-pyrrol-2-yl]methylidene}-2H-pyrrole-5-carboxylic acid belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review very few articles have been published on 2-{[5-({5-[(2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-1H-pyrrol-2-yl]methylidene}-2H-pyrrole-5-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[5-({5-[(2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-1H-pyrrol-2-yl]methylidene}-2H-pyrrole-5-carboxylate	Generator
5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylate	Generator

Chemical Formula

C₂₀H₁₄N₄O₂

Average Molecular Weight

342.358

Monoisotopic Molecular Weight

342.111675707

IUPAC Name

2-{[5-({5-[(2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-1H-pyrrol-2-yl]methylidene}-2H-pyrrole-5-carboxylic acid

Traditional Name

5-[(5-{[5-(pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl}-1H-pyrrol-2-yl)methylidene]pyrrole-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=NC(=CC2=CC=C(N2)C=C2C=CC(C=C3C=CC=N3)=N2)C=C1

InChI Identifier

InChI=1S/C20H14N4O2/c25-20(26)19-8-7-18(24-19)12-17-6-5-16(23-17)11-15-4-3-14(22-15)10-13-2-1-9-21-13/h1-12,23H,(H,25,26)

InChI Key

ONJOTHHSOMXXKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Dipyrrin
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Ketimine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Imine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.006 g/L	ALOGPS
logP	2.82	ALOGPS
logP	-0.46	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.17 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.22 m³·mol⁻¹	ChemAxon
Polarizability	37.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0260427

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

91392212

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid (CFc000239943)

MOL for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

3D MOL for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

3D SDF for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

3D-SDF for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

PDB for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

3D PDB for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

SMILES for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

INCHI for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

Structure for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)

3D Structure for CFc000239943 (5-[[5-[[5-(Pyrrol-2-ylidenemethyl)pyrrol-2-ylidene]methyl]-1H-pyrrol-2-yl]methylidene]pyrrole-2-carboxylic acid)