Porphine
Athanor · official
C20H14N4 · 310.4 g/mol
IUPAC name: 21,23-dihydroporphyrin
Also called porphyrin core, heme scaffold, chlorophyll scaffold, tetrapyrrole
Names and identifiers
- IUPAC name
- 21,23-dihydroporphyrin
- Synonyms
- porphyrin core, heme scaffold, chlorophyll scaffold
+ 8 more
tetrapyrrole, 21H,22H-Porphine, orb2695723, DTXSID201046762, FP158463, A51244, Q421246, T200828
- Molecular formula
- C20H14N4
- Empirical formula
- C10H7N2
- Molecular weight
- 310.4 g/mol
- Exact mass
- 310.12185
- CAS number
- 101-60-0
- PubChem CID
- 137705241
- Canonical SMILES
- C1=CC2=CC3=NC(=CC4=CC=C(N4)C=C5C=CC(=N5)C=C1N2)C=C3
- Isomeric SMILES
- C1=CC2=CC3=NC(=CC4=CC=C(N4)C=C5C=CC(=N5)C=C1N2)C=C3
- InChI
- InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H
- InChIKey
- RKCAIXNGYQCCAL-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 24
- Rings
- 5
- Aromatic rings
- 3
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 2
- H-bond acceptors
- 2
- Rotatable bonds
- 0
- TPSA (Ų)
- 57.4
- Formal charge
- 0
- XLogP3
- 3.9 PubChem
- Complexity
- 365 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C77.40%
- H4.55%
- N18.05%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 4.66 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -5.31 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 5.84 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 310.36
- log P ≤ 5 (Crippen): 4.66
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 2
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: AppChem, AiFChem, an XtalPi Company, TargetMol.
Always read the supplier’s safety data sheet before working with it.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.