2,7,12,17-tetrakis[4-(prop-2-en-1-yloxy)phenyl]-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: 158562
• Molecular Formular: C56H46N4O4
• Molecular Mass: 838.98884
• Monoisotopic Mass: 838.35190597
• SMILES: C=CCOc1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)OCC=C)/C=C4)/c1ccc(cc1)OCC=C)/cc3)/c1ccc(cc1)OCC=C)C=C2
• Canonical SMILES: C=CCOc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)OCC=C)/C=C3)\c1ccc(cc1)OCC=C)/[nH]2)/c1ccc(cc1)OCC=C
• InChI: InChI=1S/C56H46N4O4/c1-5-33-61-41-17-9-37(10-18-41)53-45-25-27-47(57-45)54(38-11-19-42(20-12-38)62-34-6-2)49-29-31-51(59-49)56(40-15-23-44(24-16-40)64-36-8-4)52-32-30-50(60-52)55(48-28-26-46(53)58-48)39-13-21-43(22-14-39)63-35-7-3/h5-32,57,60H,1-4,33-36H2/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
• InChIKey: TXPIYPFMEBQQFI-YFLSTINXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis[4-(prop-2-en-1-yloxy)phenyl]-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[4-(prop-2-en-1-yloxy)phenyl]-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[4-(allyloxy)phenyl]-21H,23H-porphine

Database IDs

• CAS Number: 106456-81-9
• MDL Number: MFCD00302474
• PubChem SID: 24871016; 162252698
• PubChem CID: 5149425

CALCULATED PROPERTIES

• Acid pKa: 14.134021
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 13.2995405
• LogD (pH = 7.4): 13.51211
• Log P: 13.515295
• Molar Refractivity: 255.505 cm^3
• Polarizability: 109.232765 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270-275 °C(lit.)
• Absorption Wavelength: λmax 421 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C56H46N4O4