1.0 2020-03-10 16:59:13 UTC 2020-04-22 18:55:18 UTC BMDB0095979 BMDB95979 Ferrocytochrome 553-12-8 (FREE acid) Ferrocytochrome b-561 H2PpIX HEM Kammerer'S porphyrin Kammerer'S prophyrin Lopac-p-8293 NSC2632 (FREE acid) Ooporphyrin Porphyrinogen IX PP-IX Protoporhyrin IX Protoporphyrin Protoporphyrin (PP) Protoporphyrin IX Protoporphyrin IX (6ci) Protoporphyrin IX disodium Protoporphyrin-1X Protoporpyrin IX C33H32FeN4O4 604.487 604.176194 15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) 15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) 1818-68-4 CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N+]7[Fe]4(N2C1=C8)N56)C(C)=C3CCC(O)=O InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/q;+4/p-2/b24-12-,25-14-,26-13-,27-12-,28-13-,29-14-,30-15-,31-15-; LNEIIVOIUZFFJS-ARTQCDSXSA-L belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Metallotetrapyrroles Metallotetrapyrroles logp -0.00 ALOGPS logs -5.46 ALOGPS logp 1.76 ChemAxon pka_strongest_acidic 3.29 ChemAxon iupac 15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium) ChemAxon average_mass 604.487 ChemAxon mono_mass 604.176194 ChemAxon smiles CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N+]7[Fe]4(N2C1=C8)N56)C(C)=C3CCC(O)=O ChemAxon formula C33H32FeN4O4 ChemAxon inchi InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/q;+4/p-2/b24-12-,25-14-,26-13-,27-12-,28-13-,29-14-,30-15-,31-15-; ChemAxon inchikey LNEIIVOIUZFFJS-ARTQCDSXSA-L ChemAxon polar_surface_area 92.22 ChemAxon refractivity 165.12 ChemAxon polarizability 68.38 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 2 ChemAxon number_of_rings 8 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 325972 Specdb::NmrOneD 325973 Specdb::NmrOneD 325974 Specdb::NmrOneD 325975 Specdb::NmrOneD 325976 Specdb::NmrOneD 325977 Specdb::NmrOneD 325978 Specdb::NmrOneD 325979 Specdb::NmrOneD 325980 Specdb::NmrOneD 325981 Specdb::NmrOneD 325982 Specdb::NmrOneD 325983 Specdb::NmrOneD 325984 Specdb::NmrOneD 325985 Specdb::NmrOneD 325986 Specdb::NmrOneD 325987 Specdb::NmrOneD 325988 Specdb::NmrOneD 325989 Specdb::NmrOneD 325990 Specdb::NmrOneD 325991 FDB029223 10128091 C05183 15910