chempirical

Heme B

C34H32FeN4O4CAS 14875-96-8616.50 g/mol

Open in Covalent MOL file
NNHNN−OOHOO−Fe2+
AlkeneCarboxylic acid

Properties

Molecular formula
C34H32FeN4O4
Molar mass
616.50 g/mol
Exact mass
616.1773 Da
logP
6.10Crippen estimate
Polar surface area
133.1 Ų
H-bond donors / acceptors
2 / 5
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
14875-96-8
SMILES
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2]
InChIKey
KABFMIBPWCXCRK-ADOXYXQCSA-L
InChI
InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13?,27-14?,28-15?,29-14-,30-15-,31-16-,32-16?;

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

Names and synonyms

21 names · show all
  • Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, hydrogen (1:2), (SP-4-2)-
  • Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-, dihydrogen, (SP-4-2)-
  • Protoporphyrin, iron complex
  • Ferrate(2-), [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]-, dihydrogen, (SP-4-2)-
  • 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethenyl-3,8,13,17-tetramethyl-, iron complex
  • 21H,23H-Porphine, ferrate(2-) deriv.
  • Heme
  • Protoheme
  • Iron protoporphyrin
  • Protoheme IX
  • Iron(II) protoporphyrin IX
  • 1,3,5,8-Tetramethyl-2,4-divinylporphine-6,7-dipropionic acid ferrous complex
  • Ferroheme
  • Reduced hematin
  • [Dihydrogen 3,7,12,17-tetramethyl-8,13-divinyl-2,18-porphinedipropionato(2-)]iron
  • Ferroprotoporphyrin IX
  • Iron protoporphyrin IX
  • Protoporphyrin IX, iron deriv.
  • Hem fe
  • NSC 267100
  • Hydrogen [7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoato(4-)-κN21,κN22,κN23,κN24]ferrate (heme)

Work with Heme B

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.

Hemin16009-13-5Salt

Similar compounds

Protoporphyrin IX553-12-858 % similar Protoporphyrin disodium50865-01-556 % similar Pyropheophorbide A24533-72-045 % similar 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate5522-66-745 % similar Chlorin E619660-77-644 % similar Hematoporphyrin14459-29-140 % similar Hematoporphyrin dihydrochloride17696-69-439 % similar Chlorophyllin11006-34-136 % similar

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

Elsewhere

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