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Substance Name: Iron (III) alpha, alpha, alpha, alpha-tetrakis(2-pivalamidophenyl)porphyrin bromide
RN: 52215-70-0
InChIKey: BGSMFXBXYPBVFC-FQRIZGKFSA-K

Note

  • Used to study carbon monoxide binding to carbon.

Molecular Formula

  • C64-H64-Br-Fe-N8-O4

Molecular Weight

  • 1145.0106
 
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Names and Synonyms

Name of Substance

  • Iron (III) alpha, alpha, alpha, alpha-tetrakis(2-pivalamidophenyl)porphyrin bromide

Synonyms

  • Bromo-alpha, alpha, alpha, alpha-meso-tetrakis(2-pivalamidophenyl)porphyrin iron (III)
  • Tpivpp

Systematic Name

  • Iron, bromo((N,N',N'',N'''-(21H,23H-porphine-5,10,15,20-tetrayltetra-2,1-phenylene)tetrakis(2,2-dimethylpropanamidato))(2-)-N21,N22,N23,N24)-, (SP-5-12)-

Registry Numbers

CAS Registry Number

  • 52215-70-0

System Generated Number

  • 0052215700

Structure Descriptors

InChI

1S/C64H66N8O4.BrH.Fe/c1-61(2,3)57(73)69-41-25-17-13-21-37(41)53-45-29-31-47(65-45)54(38-22-14-18-26-42(38)70-58(74)62(4,5)6)49-33-35-51(67-49)56(40-24-16-20-28-44(40)72-60(76)64(10,11)12)52-36-34-50(68-52)55(48-32-30-46(53)66-48)39-23-15-19-27-43(39)71-59(75)63(7,8)9;;/h13-36H,1-12H3,(H6,65,66,67,68,69,70,71,72,73,74,75,76);1H;/q;;+3/p-3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-;;

InChIKey

BGSMFXBXYPBVFC-FQRIZGKFSA-K

Smiles

CC(C)(C)C(=O)Nc1ccccc1\C\2=C\3/C=C\C\4=C(\C5=N\C(=C(\c6ccccc6NC(=O)C(C)(C)C)/c7ccc(\C(=C/8\C=CC2=N8)\c9ccccc9NC(=O)C(C)(C)C)n7[Fe](Br)N34)\C=C5)/c%10ccccc%10NC(=O)C(C)(C)C