tetrasodium 4-[7,12,17-tris(4-sulfonatophenyl)-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-sulfonate hydrate

• ChemBase ID: 152650
• Molecular Formular: C44H28N4Na4O13S4
• Molecular Mass: 1040.9312
• Monoisotopic Mass: 1040.0126481
• 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.O.[Na+].[Na+].[Na+].[Na+]
• 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.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C44H30N4O12S4.4Na.H2O/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);;;;;1H2/q;4*+1;/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: LMNVUEGSCDLLCZ-FLYAKZGESA-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,^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-sulfonate hydrate
• IUPAC Traditional name: tetrasodium 4-[7,12,17-tris(4-sulfonatophenyl)-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]benzenesulfonate hydrate
• Synonyms: meso-Tetraphenylporphine-4,4′,4″,4″′-tetrasulfonic acid tetrasodium salt; 4,4′,4′′,4′′′-(Porphine-5,10,15,20-tetrayl)tetrakis(benzenesulfonic acid) tetrasodium salt hydrate; 内消旋(4-磺酸苯基)卟吩 四钠盐; 4,4′,4′′,4′′′-(卟吩-5,10,15,20-四基)四(苯磺酸) 四钠盐 水合物

Database IDs

• CAS Number: 652154-11-5
• MDL Number: MFCD10567204
• Beilstein Number: 5488862
• PubChem SID: 24889049; 162246794
• PubChem CID: 16212490

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: -2.3274403
• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Impurities: 10-20% water(typically)
• Empirical Formula (Hill Notation): C44H26N4Na4O12S4 · xH2O

DETAILS

Sigma Aldrich - 88074

Analysis Note
max. Absorption (in Methanol): 412-416 nm
Other Notes
Metal complexes are employed in very sensitive chemiluminescence analyses1
Packaging
500 mg in glass bottle