chempirical

Chlorophylls

C55H74MgN4O52+CAS 1406-65-1895.52 g/mol

Open in Covalent MOL file
HN+N−NH+OON−OOOHMg2+
AlkeneEster

Properties

Molecular formula
C55H74MgN4O52+
Molar mass
895.52 g/mol
Exact mass
894.5510 Da
logP
10.23Crippen estimate
Polar surface area
129.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
20
Stereocentres
R, S, R, Rin SMILES atom order
Double bonds
Z, E, Z, ZE/Z, in SMILES order

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
1406-65-1
SMILES
CCC\1=C(C\2=[NH+]/C1=C\C3=C(C4=C([C@@H](C(=C4[N-]3)C5=[NH+]C(=C([C@@H]5CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/C=C\6/C(=C(/C(=C2)/[N-]6)C=C)C)C(=O)OC)O)C)C.[Mg+2]
InChIKey
KPJIJGZVAWIZMG-LEGXGVPYSA-P
InChI
InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,41,51H,1,14-25,27H2,2-12H3,(H-2,56,57,58,59,61);/q-2;+2/p+2/b34-26+,42-28-;/t32-,33-,41+,51-;/m1./s1

Weigh it out

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

Names and synonyms

6 names
  • Chlorophyll
  • Deodophyll
  • Chlorofolin
  • Pigments, biological, chlorophylls
  • Chlorofresh
  • Kiriyasu green CWS

Work with Chlorophylls

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

Chlorophyll A479-61-848 % similar Chlorophyll B519-62-040 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook