C1-BODIPY-C12   Click here for help

GtoPdb Ligand ID: 5496

Synonyms: C1-Bodipy-C12
Compound class: Synthetic organic
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 44.98
Molecular weight 412.31
XLogP 7.79
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(=O)CCCCCCCCCCCC1CCC2=CC3[NH+]([B-](N12)(F)F)C(C)CC3
Isomeric SMILES OC(=O)CCCCCCCCCCCC1CCC2=CC3[NH+]([B-](N12)(F)F)C(C)CC3
InChI InChI=1S/C22H39BF2N2O2/c1-18-13-14-20-17-21-16-15-19(27(21)23(24,25)26(18)20)11-9-7-5-3-2-4-6-8-10-12-22(28)29/h17-20,26H,2-16H2,1H3,(H,28,29)
InChI Key IRNYSPHCPBXXQD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
C1-Bodipy-C12
Database Links Click here for help
GtoPdb PubChem SID 178102143
PubChem CID 73755123
Search Google for chemical match using the InChIKey IRNYSPHCPBXXQD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IRNYSPHCPBXXQD
Search UniChem for chemical match using the InChIKey IRNYSPHCPBXXQD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IRNYSPHCPBXXQD