2,12-diphenyl-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: 53296
• Molecular Formular: C32H22N4
• Molecular Mass: 462.54388
• Monoisotopic Mass: 462.18444672
• SMILES: C\1(=C\2/C=CC(=N2)/C=c\2/cc/c(=C(/C3=N/C(=C\c4ccc1[nH]4)/C=C3)\c1ccccc1)/[nH]2)/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)/C=C3)\c1ccccc1)/[nH]2
• InChI: InChI=1S/C32H22N4/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24/h1-20,33,36H/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-
• InChIKey: FNNOEKVUXXVPAI-DUVOQLPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,12-diphenyl-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; 2,12-diphenyl-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: 2,12-diphenyl-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; 2,12-diphenyl-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: 5,15-Diphenyl-21H,23H-porphine; 5,15-Diphenyl-21H,23H-porphine; 5,15-Diphenylporphyrin; 5,15-diphenyl-Porphine; 5, 15-DPP

Database IDs

• CAS Number: 22112-89-6
• MDL Number: MFCD08276335
• PubChem SID: 162058059
• PubChem CID: 10895852

CALCULATED PROPERTIES

• Acid pKa: 14.374323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.744059
• LogD (pH = 7.4): 7.923974
• Log P: 7.92653
• Molar Refractivity: 142.729 cm^3
• Polarizability: 63.515293 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C32H22N4

DETAILS

Sigma Aldrich - D4071

Biochem/physiol Actions
5, 15-DPP is a selective STAT3 inhibitor and a selective STAT3-SH2 antagonist