2,7,12,17-tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

• ChemBase ID: 136226
• Molecular Formular: C52H46N4O8
• Molecular Mass: 854.94364
• Monoisotopic Mass: 854.33156445
• SMILES: COc1cc(cc(c1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1cc(cc(c1)OC)OC)/C=C4)/c1cc(cc(c1)OC)OC)/cc3)/c1cc(cc(c1)OC)OC)C=C2)OC
• Canonical SMILES: COc1cc(OC)cc(c1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1cc(OC)cc(c1)OC)/C=C3)\c1cc(OC)cc(c1)OC)/[nH]2)/c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C52H46N4O8/c1-57-33-17-29(18-34(25-33)58-2)49-41-9-11-43(53-41)50(30-19-35(59-3)26-36(20-30)60-4)45-13-15-47(55-45)52(32-23-39(63-7)28-40(24-32)64-8)48-16-14-46(56-48)51(44-12-10-42(49)54-44)31-21-37(61-5)27-38(22-31)62-6/h9-28,53,56H,1-8H3/b49-41-,49-42-,50-43-,50-45-,51-44-,51-46+,52-47-,52-48+
• InChIKey: YNXRFPUCCCJMPX-XDQAANMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• IUPAC Traditional name: 2,7,12,17-tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
• Synonyms: 5,10,15,20-Tetrakis(3,5-dimethoxyphenyl)-21H,23H-porphine

Database IDs

• CAS Number: 74684-34-7
• MDL Number: MFCD02093501
• PubChem SID: 162230497
• PubChem CID: 471972

CALCULATED PROPERTIES

• Acid pKa: 13.987158
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 9.8336735
• LogD (pH = 7.4): 9.957904
• Log P: 9.959611
• Molar Refractivity: 244.707 cm^3
• Polarizability: 105.128365 Å^3
• Polar Surface Area: 131.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-130 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C52H46N4O8