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MnTBAP chloride 100mg

CAT: 0628-A24263-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A24263-100Size:100 mg
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CAS Number
55266-18-7

Chemical Information

Mn(III) meso-Tetra (4-carboxyphenyl) porphine chloride
CAS Number55266-18-7
PubChem CID137138802
IUPAC Name4-[10-(4-carboxylatophenyl)-15,20-bis(4-carboxyphenyl)-21H-porphyrin-22-id-5-yl]benzoate;manganese(3+);hydrochloride
Molecular FormulaC48H28ClMnN4O8
Molecular Weight879.1
Topological Polar Surface Area197
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count62
Formal Charge0
Complexity1520
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)[O-])C9=CC=C(C=C9)C(=O)[O-])N3)C(=O)O.Cl.[Mn+3]
InChI
InChI=1S/C48H30N4O8.ClH.Mn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);1H;/q;;+3/p-3
InChIKey
XHVDAQLNUQLQKW-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Mn(III) meso-Tetra (4-carboxyphenyl) porphine chloride
CAS: 55266-18-7
CID: 137138802
Formula: C48H28ClMnN4O8
MW: 879.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight879.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass878.097610
Monoisotopic Mass878.097610
Topological Polar Surface Area197 Ų
Heavy Atom Count62
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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