chempirical

2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate

C36H38N4O4CAS 5522-66-7590.72 g/mol

Open in Covalent MOL file
NHNNHNOOOO
AlkeneEster

Properties

Molecular formula
C36H38N4O4
Molar mass
590.72 g/mol
Exact mass
590.2893 Da
Melting point
228–230 °C
logP
7.68Crippen estimate
Polar surface area
110.0 Ų
H-bond donors / acceptors
2 / 6
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
5522-66-7
SMILES
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=C
InChIKey
WASRLAPXOHTNAX-ZYXFLHOESA-N
InChI
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15?,28-15-,29-16-,30-17-,31-16?,32-17?,33-18?,34-18-

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Names and synonyms

8 names
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, 2,18-dimethyl ester
  • 2,18-Porphinedipropionic acid, 3,7,12,17-tetramethyl-8,13-divinyl-, dimethyl ester
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, dimethyl ester
  • Protoporphyrin IX di-Me ester
  • Protoporphyrin dimethyl ester
  • Protoporphyrin IX dimethyl ester
  • Protoporphyrin IX methyl ester
  • NSC 19666

Work with 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate

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

Similar compounds

Protoporphyrin IX553-12-876 % similar Protoporphyrin disodium50865-01-573 % similar Hemin16009-13-547 % similar Heme B14875-96-845 % similar Hematoporphyrin14459-29-141 % similar Hematoporphyrin dihydrochloride17696-69-440 % similar Chlorin E619660-77-639 % similar Pyropheophorbide A24533-72-039 % similar

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

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