CAS 553-12-8|Protoporphyrin Ix

General Information

Structure

Molecular Formula

C₃₄H₃₆N₄O₄

Molecular Mass

564.67404

Exact Mass

564.27365565

Charge

InChI

InChI=1S/C34H36N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13?,26-13?,27-14-,28-15-,29-14?,30-15-,31-16-,32-16-

InChIKey

YLWVQFBYKLFJMB-VLXBOBGDSA-N

Canonic Smiles

C=Cc1c2/C=c/3\[nH]/c(=C\c4[nH]c(/C=c/5\[nH]c(=Cc(c1C)[nH]2)c(C=C)c5C)c(c4CCC(=O)O)C)/c(c3C)CCC(=O)O

Isomeric Smiles

Cc1c(CCC(=O)O)/c/2=C/c3[nH]c(/C=c/4\[nH]c(=Cc5[nH]c(/C=c/1\[nH]2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC(=O)O

Calculated Properties

JChem

Acid pKa

3.2436147

H Acceptors

H Donor