CAS 39174-47-5 5,10,15,20-(Tetra-4-sulfonatophenyl)porphyrin tetraammonium, 95%

Synonyms

TETRASODIUM-MESO-TETRA(4-SULFONATOPHENYL)PORPHINE;39050-26-5;4,4',4'',4'''-(Porphine-5,10,15,20-tetrayl)tetrakis(benzene-sulfonic acid) tetrasodium salt dodecahydrate;Tetrasodium-meso-tetra(4-sulfonatophenyl)porphinedodecahydrate;39174-47-5;TETRASODIUM-meso-TETRA(4-SULFONATOPHENYL) PORPHINE;C44H26N4O12S4.4Na.12H₂O;X0364;tetrakis(4-sulfonatophenyl)-porphyrin tetrasodium salt dodecahydrate;

IUPAC Name

tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate;

Molecular Weight

1239.087g/mol

Molecular Formula

C44H50N4Na4O24S4;

Canonical SMILES

C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)[O-])C8=CC=C(C=C8)S(=O)(=O)[O-])C=C4)C9=CC=C(C=C9)S(=O)(=O)[O-])N3)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+];

InChI

InChI=1S/C44H30N4O12S4.4Na.12H₂O/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;;;;;;;;;;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;12*1H2/q;4*+1;;;;;;;;;;;;/p-4;

InChI Key

STYHVYFZXMZUMU-UHFFFAOYSA-J;

Complexity

1720

Covalently-Bonded Unit Count

EC Number

254-262-8

Exact Mass

1238.129g/mol

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

Monoisotopic Mass

1238.129g/mol

Rotatable Bond Count

Topological Polar Surface Area

332A^2