tetrasodium 4-[7,12,17-tris(4-sulfonatophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]benzene-1-sulfonate dodecahydrate

• ChemBase ID: 112874
• Molecular Formular: C44H50N4Na4O24S4
• Molecular Mass: 1239.09928
• Monoisotopic Mass: 1238.12885962
• SMILES: O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)/C/1=c\2/[nH]/c(=C(/c3ccc(cc3)S(=O)(=O)[O-])\C3=N/C(=C(\c4ccc([nH]4)/C(=C\4/C=CC1=N4)/c1ccc(cc1)S(=O)(=O)[O-])/c1ccc(cc1)S(=O)(=O)[O-])/C=C3)/cc2
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)S(=O)(=O)[O-])/C=C3)\c1ccc(cc1)S(=O)(=O)[O-])/[nH]2)/c1ccc(cc1)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.[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/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: STYHVYFZXMZUMU-RZZMDLKVSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4-[7,12,17-tris(4-sulfonatophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]benzene-1-sulfonate dodecahydrate
• IUPAC Traditional name: tetrapotassium 4-[7,12,17-tris(4-sulfonatophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-2-yl]benzenesulfonate dodecahydrate
• Synonyms: TETRASODIUM-meso-TETRA(4-SULFONATOPHENYL) PORPHINE

Database IDs

• CAS Number: 39174-47-5
• PubChem SID: 162097862
• PubChem CID: 20057212

CALCULATED PROPERTIES

• Acid pKa: -2.1030264
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): -1.668964
• LogD (pH = 7.4): -1.5625443
• Log P: 0.0788194
• Molar Refractivity: 231.0046 cm^3
• Polarizability: 102.568504 Å^3
• Polar Surface Area: 286.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05226354

MP Biomedicals Rare Chemical collection