chempirical

Protoporphyrin IX

C34H34N4O4CAS 553-12-8562.67 g/mol

Open in Covalent MOL file
NHNNHNOOHOOH
AlkeneCarboxylic acid

Properties

Molecular formula
C34H34N4O4
Molar mass
562.67 g/mol
Exact mass
562.2580 Da
Melting point
above 300 °C
logP
7.50Crippen estimate
Polar surface area
132.0 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
8

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
553-12-8
SMILES
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C
InChIKey
KSFOVUSSGSKXFI-VJCKZMALSA-N
InChI
InChI=1S/C34H34N4O4/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-

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-
  • 2,18-Porphinedipropionic acid, 3,8,13,17-tetramethyl-7,12-divinyl-
  • 7,12-Diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid
  • Ooporphyrin
  • NSC 2632
  • NSC 177389
  • Protoporphyrin
  • Kammerer's porphyrin
  • Levulan

Work with Protoporphyrin IX

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Protoporphyrin disodium50865-01-5Salt

Similar compounds

2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate5522-66-776 % similar Heme B14875-96-858 % similar Hematoporphyrin14459-29-156 % similar Hematoporphyrin dihydrochloride17696-69-454 % similar Chlorin E619660-77-648 % similar Pyropheophorbide A24533-72-048 % similar Hemin16009-13-548 % similar 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-A149402-51-732 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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