BenzDB, an Exhaustive Database of Benzenoids up to Nine 6-Membered Rings

Abstract

An exhaustive database of 8,392 neutral benzenoids, BenzDB, containing up to nine hexagons (all-carbon six-membered rings, 6MR) is presented. This database contains data on structural properties (xyz-optimized geometries, composition, symmetries, irregularity parameters), graph-theoretical derived properties (number of Kekulé structures, Clar cover), vibrational spectra, and magnetic properties (NICS(0) values, IMS maps at 1 Angström) computed at the DFT level. Its main features are illustrated and compared to the largest existing PAH databases in the literature. BenzDB is accessible and easy to handle via the BenzAI software or a companion Jupyter notebook or can be queried directly via a REST API at https://benzenoids.lis-lab.fr

Oxidative Nucleophilic Aromatic ipso-Substitution for the Late-Stage Functionalization of Polycyclic Aromatic Hydrocarbons with Five-Membered Rings
Alexander R. Krappe, Lina M. Filla, Friedrich Braune +6
ChemRxiv3 Nov 2026PreprintLicence not statedGeneral chemistryChemRxiv
Tailored Nitrone [3+2] Dipolar Cycloaddition Enables the Elusive Synthesis of Structurally Complex Seven-Membered Heterocycles
Daniel P. Graeff, Yiannakis A. Lysandrou, Ramon Trevino +7
ChemRxiv29 Oct 2026PreprintLicence not statedGeneral chemistryChemRxiv
Copper-Catalyzed Asymmetric Remote ε-Arylation/Cyclization of Yne-Indole Esters with 5-Aminopyrazoles toward Polycyclic Fused Seven-Membered Azaheterocycles
Jiaqi Pu, Huanshi Wang, Yongsheng Li +1
ChemRxiv22 Oct 2026PreprintCC BYFull textOrganic chemistryChemRxiv
Cross-Electrophile Coupling of Challenging 5-Membered Heteroaryl Bromides with Alkyl Electrophiles
Benjamin N. Ahern, J. Gray Cicmanec, Abigail N. Smith +4
ACS Catalysis8 Jun 2026Peer-reviewedCC BYFull text5 citedOrganic chemistryOpenAlex
Regioselective oxidative alkenylation of 4-azaindazole and 7-azaindazole N-oxides at the six-membered ring: N-oxide-mediated hydroxylation
Hassan Harrouni, Sarah Nassiri, Marie-Aude Hiebel +3
Tetrahedron Chem2 Oct 2026Peer-reviewedCC BY-NC-NDFull textOrganic chemistryHAL

Cite

BibTeX RIS

BibTeX

@article{varet2026benzdb,
  title = {{BenzDB, an Exhaustive Database of Benzenoids up to Nine 6-Membered Rings}},
  author = {Adrien Varet and Cyril Terrioux and Nicolas Prcovic and Albert Artigas and Mouhamet Touré and Yoann Coquerel and Denis Hagebaum-Reignier and Yannick Carissan},
  journal = {Journal of Chemical Information and Modeling},
  year = {2026},
  month = jul,
  doi = {10.1021/acs.jcim.6c01744},
  url = {https://hal.science/hal-05843797v1},
  note = {CC BY 4.0},
}

RIS

TY  - JOUR
TI  - BenzDB, an Exhaustive Database of Benzenoids up to Nine 6-Membered Rings
AU  - Adrien Varet
AU  - Cyril Terrioux
AU  - Nicolas Prcovic
AU  - Albert Artigas
AU  - Mouhamet Touré
AU  - Yoann Coquerel
AU  - Denis Hagebaum-Reignier
AU  - Yannick Carissan
PY  - 2026
DA  - 2026/07/16
JO  - Journal of Chemical Information and Modeling
DO  - 10.1021/acs.jcim.6c01744
UR  - https://hal.science/hal-05843797v1
AB  - An exhaustive database of 8,392 neutral benzenoids, BenzDB, containing up to nine hexagons (all-carbon six-membered rings, 6MR) is presented. This database contains data on structural properties (xyz-optimized geometries, composition, symmetries, irregularity parameters), graph-theoretical derived properties (number of Kekulé structures, Clar cover), vibrational spectra, and magnetic properties (NICS(0) values, IMS maps at 1 Angström) computed at the DFT level. Its main features are illustrated and compared to the largest existing PAH databases in the literature. BenzDB is accessible and easy to handle via the BenzAI software or a companion Jupyter notebook or can be queried directly via a REST API at https://benzenoids.lis-lab.fr
SN  - 1549-9596
SN  - 1549-960X
ER  -

Abstract

Related

Cite