2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

• ChemBase ID: 75225
• Molecular Formular: C44H30N4
• Molecular Mass: 614.7358
• Monoisotopic Mass: 614.24704698
• SMILES: N1=C2/C(=c\3/[nH]/c(=C(\c4ccccc4)/C4=N/C(=C(/c5ccccc5)\c5ccc([nH]5)/C(=C\1/C=C2)/c1ccccc1)/C=C4)/cc3)/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c/2\cc/c(=C(\C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)/c1ccccc1)/[nH]2)/c1ccccc1
• InChI: InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38+,44-39-,44-40+
• InChIKey: YNHJECZULSZAQK-AAZAXIOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene; 2,7,12,17-tetraphenyl-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: tetraphenylporphyrin
• Synonyms: meso-Tetraphenylporphine, low chlorin; TETRAPHENYL PORPHINE; 5,10,15,20-Tetraphenylporphin; TPP; meso-Tetraphenylporphyrin; meso-Tetraphenylporphine, low chlorine; 5,10,15,20-Tetraphenyl-21H,23H-porphine; meso-Tetraphenylporphyrin; 5,10,15,20-Tetraphenyl-21H,23H-porphine; 四苯基卟啉; 内消旋-四苯基扑吩, low chlorin

Database IDs

• CAS Number: 917-23-7; 20998-75-8
• EC Number: 213-025-9
• MDL Number: MFCD00011680
• Beilstein Number: 379542
• PubChem SID: 24854864; 24889047; 24889048; 162040143; 24849899
• PubChem CID: 70186

CALCULATED PROPERTIES

• LogD (pH = 7.4): 11.219986
• Log P: 11.220981
• Molar Refractivity: 193.0014 cm^3
• Polarizability: 85.83062 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 14.33949
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 11.145424

PROPERTIES

Physical Property

• Solubility: Do you have solubility information on this product that you would like to share?
• Melting Point: >300 °C(lit.); 449-451°C
• Absorption Wavelength: λmax 415 nm; λmax 514 nm
• Fluorescence: λex 420 nm; λem 651 nm in toluene

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Pharmacology Properties

• Gene Information: human ... TERT(7015)

Product Information

• Purity: ≥93% (HPLC); ≥99%; ≥99.0% (HPLC); 97%
• Grade: for fluorescence
• Suitability: suitable for fluorescence
• Impurities: <0.1% corresponding chlorin; ≤0.5% chlorin; 1-3% corresponding chlorin
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C44H30N4

DETAILS

MP Biomedicals - 05221509

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 88071

Analysis Note
In addition to the emission maximum at 651 nm, there is a lower maxima at 717 nm.
Other Notes
Sensitizer used for the photochemical generation of singlet oxygen1,2,3

Sigma Aldrich - 88072

Analysis Note
In addition to the emission maximum at 651 nm, there is a lower maxima at 717 nm.
Application
Do you have application information on this product that you would like to share?

Sigma Aldrich - 247367

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 160997

Packaging
1, 5 g in glass bottle
25 g in poly bottle