1.0 2016-09-30 22:37:20 UTC 2020-04-22 15:05:33 UTC BMDB0000839 BMDB00839 Pentaporphyrin I (+)-Isoboldine 2,10-Dimethoxy-6a-aporphine-1,9-diol 2,10-Dimethoxy-6alpha-aporphine-1,9-diol 21H,23H-Porphin 21H,23H-Porphine D-Isoboldine delta-Isoboldine Isoboldine Porphine Prolmon Protoporphyrin disodium C20H14N4 310.352 310.121846468 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(22),14,16,18(21),19-undecaene 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(22),14,16,18(21),19-undecaene N1C2=CC=C1\C=C1\C=CC(\C=C3\C=CC(\C=C4/N\C(\C=C4)=C/2)=N3)=N1 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/h1-12,21-22H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- JZRYQZJSTWVBBD-CEVVSZFKSA-N belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins Solid logp 3.02 ALOGPS logs -3.85 ALOGPS logp 4.63 ChemAxon pka_strongest_acidic 14.81 ChemAxon pka_strongest_basic 5.13 ChemAxon iupac 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(22),14,16,18(21),19-undecaene ChemAxon average_mass 310.352 ChemAxon mono_mass 310.121846468 ChemAxon smiles N1C2=CC=C1\C=C1\C=CC(\C=C3\C=CC(\C=C4/N\C(\C=C4)=C/2)=N3)=N1 ChemAxon formula C20H14N4 ChemAxon 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/h1-12,21-22H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- ChemAxon inchikey JZRYQZJSTWVBBD-CEVVSZFKSA-N ChemAxon polar_surface_area 57.36 ChemAxon refractivity 92.46 ChemAxon polarizability 34.75 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 287809 Specdb::MsMs 287810 Specdb::MsMs 287811 Specdb::MsMs 326743 Specdb::MsMs 326744 Specdb::MsMs 326745 Specdb::MsMs 2739949 Specdb::MsMs 2739950 Specdb::MsMs 2739951 Specdb::MsMs 2939130 Specdb::MsMs 2939131 Specdb::MsMs 2939132 Specdb::CMs 9868 Specdb::CMs 117805 Specdb::CMs 153312 60231 174230 FDB112165 Kametani, Tetsuji; Sugahara, Tokuji; Yagi, Haruhiko; Fukumoto, Keiichiro. Synthesis of heterocyclic compounds. CCCXIV. Biogenetic type syntheses of aporphine alkaloids, isoboldine and glaucine. Tetrahedron (1969), 25(17), 3667-73.