4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzene-1-sulfonic acid

• ChemBase ID: 158289
• Molecular Formular: C44H30N4O12S4
• Molecular Mass: 934.9886
• Monoisotopic Mass: 934.07430642
• SMILES: c1c(ccc(c1)S(=O)(=O)O)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)S(=O)(=O)O)/C=C4)/c1ccc(cc1)S(=O)(=O)O)/cc3)/c1ccc(cc1)S(=O)(=O)O)C=C2
• Canonical SMILES: OS(=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
• InChI: InChI=1S/C44H30N4O12S4/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)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: PBHVCRIXMXQXPD-LWQDQPMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-[7,12,17-tris(4-sulfophenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzenesulfonic acid
• Synonyms: meso-Tetraphenylporphine-4,4′,4″,4″′-tetrasulfonic acid; 4,4′,4″,4″′-(Porphine-5,10,15,20-tetrayl)tetrakis(benzenesulfonic acid); 内消旋(4-磺酸苯基)卟吩; 4,4′,4″,4″′-(卟吩-5,10,15,20-四基)四(苯磺酸)

Database IDs

• CAS Number: 35218-75-8
• MDL Number: MFCD00070632
• Beilstein Number: 4227566
• PubChem SID: 24889223; 162252425
• PubChem CID: 49561

CALCULATED PROPERTIES

• Acid pKa: -2.1030264
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -1.668964
• LogD (pH = 7.4): -1.5625443
• Log P: -2.3274403
• Molar Refractivity: 235.4914 cm^3
• Polarizability: 102.91857 Å^3
• Polar Surface Area: 274.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DB7339000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0%; ≥95.0% (HPLC)
• Impurities: ~9% water
• Quality: for spectrophotometric det. of transition metals
• Empirical Formula (Hill Notation): C44H30N4O12S4

DETAILS

Sigma Aldrich - 89456

Analysis Note
max. Absorption (in Methanol): 412-416 nm
Other Notes
Reagent for the spectrophotometric determination of ultra trace amounts of transition metals1,2; determination by capillary zone electrophoresis3