2,7,12,17-tetrakis(4-methylphenyl)-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: 158571
• Molecular Formular: C48H38N4
• Molecular Mass: 670.84212
• Monoisotopic Mass: 670.30964724
• SMILES: Cc1ccc(cc1)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)C)/C=C4)/c1ccc(cc1)C)/cc3)/c1ccc(cc1)C)C=C2
• Canonical SMILES: Cc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)C)/C=C3)\c1ccc(cc1)C)/[nH]2)/c1ccc(cc1)C
• InChI: InChI=1S/C48H38N4/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
• InChIKey: SFQNUQLWBBZIOZ-PJEPRTEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(4-methylphenyl)-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-methylphenyl)-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-Tetra-p-tolyl-21H,23H-porphine

Database IDs

• CAS Number: 14527-51-6
• MDL Number: MFCD00239499
• PubChem SID: 162252707; 24868273
• PubChem CID: 139774

CALCULATED PROPERTIES

• Acid pKa: 14.11606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 13.07261
• LogD (pH = 7.4): 13.271725
• Log P: 13.274666
• Molar Refractivity: 213.1662 cm^3
• Polarizability: 92.826485 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 415 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C48H38N4