• ChemBase ID: 1766
• Molecular Formular: C44H36N4O12S4----
• Molecular Mass: 941.03624
• Monoisotopic Mass: 940.12125661
• SMILES: OS(O)([O-])c1ccc(cc1)/C/1=c\2/[nH]/c(=C(/c3ccc(cc3)S(O)(O)[O-])\c3[nH]c(cc3)/C(=c\3/cc/c(=C(\c4ccc(cc4)S(O)(O)[O-])/c4ccc1[nH]4)/[nH]3)/c1ccc(cc1)S(O)(O)[O-])/cc2
• Canonical SMILES: [O-]S(c1ccc(cc1)/C/1=c/2\cc/c(=C(/c3ccc([nH]3)/C(=c/3\[nH]/c(=C(\c4[nH]c1cc4)/c1ccc(cc1)S(O)(O)[O-])/cc3)/c1ccc(cc1)S(O)(O)[O-])\c1ccc(cc1)S(O)(O)[O-])/[nH]2)(O)O
• InChI: InChI=1S/C44H40N4O12S4/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/h1-24,45-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38?,44-39?,44-40?
• InChIKey: HKJDAVULMKMBTG-NOPSMBGZSA-J

NAMES AND DATABASE IDS

Names

• Synonyms: 5,10,15,20-Tetrakis(4-Sulpfonatophenyl)-21h,23h-Porphine

Database IDs

• PubChem SID: 46505956; 160965222
• PubChem CID: 5289350; 70789213

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.333191
• H Acceptors: 15
• H Donor: 9
• LogD (pH = 5.5): 7.1785116
• LogD (pH = 7.4): 7.3487763
• Log P: 7.3511925
• Molar Refractivity: 238.2205 cm^3
• Polarizability: 105.74728 Å^3
• Polar Surface Area: 308.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.67
• LOG S: -5.14
• Solubility (Water): 7.24e-03 g/l

DETAILS

DrugBank - DB01999

Drug information: experimental